22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C383H216N26O8S2 — CID 157349657

About 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 157349657) has the molecular formula C383H216N26O8S2 and a molecular weight of 5379.28 g/mol. Its IUPAC name is 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 157349657
• Molecular Formula: C383H216N26O8S2
• Molecular Weight: 5379.28 g/mol
• Exact Mass: 5374.70
• IUPAC Name: 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c4ccccc4c4ccccc4c23)c([2H])c1[2H].c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c5ccccc5c5ccccc5c34)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccc8oc9ccccc9c8c7cc65)nc5c6ccccc6c6ccccc6c45)ccc32)cc1.c1ccc2c(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c5ccccc5c5ccccc5c34)cccc2c1.c1ccc2c(c1)oc1ccc3cc4c5ccccc5n(-c5nc(-c6ccc7sc8ccccc8c7c6)c6c7ccccc7c7ccccc7c6n5)c4cc3c12.c1ccc2cc(-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8oc9ccccc9c8c7cc65)nc5c6ccccc6c6ccccc6c45)cc3)ccc2c1.c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c4ccccc4c4ccccc4c23)c1
• InChI: InChI=1S/C56H32N4O.C54H31N3O.C50H27N3OS.C50H29N3O.C48H27N3O.C44H25N3O.C43H24N4O.C38H21N3OS/c1-2-14-35(15-3-1)59-46-23-11-8-18-38(46)44-31-34(26-28-48(44)59)54-53-40-20-6-4-16-36(40)37-17-5-7-21-41(37)55(53)58-56(57-54)60-47-24-12-9-19-39(47)45-30-33-27-29-51-52(43(33)32-49(45)60)42-22-10-13-25-50(42)61-51;1-2-12-35-29-36(26-23-32(35)11-1)33-21-24-34(25-22-33)52-51-41-16-5-3-13-38(41)39-14-4-6-17-42(39)53(51)56-54(55-52)57-46-19-9-7-15-40(46)45-30-37-27-28-49-50(44(37)31-47(45)57)43-18-8-10-20-48(43)58-49;1-3-15-34-30(11-1)31-12-2-4-16-35(31)49-47(34)48(29-22-24-45-39(26-29)33-14-7-10-20-44(33)55-45)51-50(52-49)53-40-18-8-5-13-32(40)38-25-28-21-23-43-46(37(28)27-41(38)53)36-17-6-9-19-42(36)54-43;1-2-12-30(13-3-1)31-22-24-32(25-23-31)48-47-37-17-6-4-14-34(37)35-15-5-7-18-38(35)49(47)52-50(51-48)53-42-20-10-8-16-36(42)41-28-33-26-27-45-46(40(33)29-43(41)53)39-19-9-11-21-44(39)54-45;1-2-14-30-28(12-1)13-11-21-35(30)46-45-34-18-5-3-15-31(34)32-16-4-6-19-36(32)47(45)50-48(49-46)51-40-22-9-7-17-33(40)39-26-29-24-25-43-44(38(29)27-41(39)51)37-20-8-10-23-42(37)52-43;1-2-12-26(13-3-1)42-41-31-17-6-4-14-28(31)29-15-5-7-18-32(29)43(41)46-44(45-42)47-36-20-10-8-16-30(36)35-24-27-22-23-39-40(34(27)25-37(35)47)33-19-9-11-21-38(33)48-39;1-3-14-30-27(11-1)28-12-2-4-15-31(28)42-40(30)41(26-10-9-21-44-24-26)45-43(46-42)47-35-17-7-5-13-29(35)34-22-25-19-20-38-39(33(25)23-36(34)47)32-16-6-8-18-37(32)48-38;1-2-10-22(11-3-1)35-37-36(26-14-6-9-17-33(26)43-37)40-38(39-35)41-29-15-7-4-12-24(29)28-20-23-18-19-32-34(27(23)21-30(28)41)25-13-5-8-16-31(25)42-32/h1-32H;1-31H;1-27H;1-29H;1-27H;1-25H;1-24H;1-21H/i;;;;;1D,2D,3D,12D,13D
• InChIKey: BHJLZJZKVTVYTO-NYYROCKKSA-N
• XLogP: 103.43
• TPSA: 368.62 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 419
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5379.28
LogP ≤ 5	103.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 157349657) is 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c4ccccc4c4ccccc4c23)c([2H])c1[2H].c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c5ccccc5c5ccccc5c34)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccc8oc9ccccc9c8c7cc65)nc5c6ccccc6c6ccccc6c45)ccc32)cc1.c1ccc2c(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c5ccccc5c5ccccc5c34)cccc2c1.c1ccc2c(c1)oc1ccc3cc4c5ccccc5n(-c5nc(-c6ccc7sc8ccccc8c7c6)c6c7ccccc7c7ccccc7c6n5)c4cc3c12.c1ccc2cc(-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8oc9ccccc9c8c7cc65)nc5c6ccccc6c6ccccc6c45)cc3)ccc2c1.c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c4ccccc4c4ccccc4c23)c1.

What is the InChIKey of 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is BHJLZJZKVTVYTO-NYYROCKKSA-N. The full InChI is InChI=1S/C56H32N4O.C54H31N3O.C50H27N3OS.C50H29N3O.C48H27N3O.C44H25N3O.C43H24N4O.C38H21N3OS/c1-2-14-35(15-3-1)59-46-23-11-8-18-38(46)44-31-34(26-28-48(44)59)54-53-40-20-6-4-16-36(40)37-17-5-7-21-41(37)55(53)58-56(57-54)60-47-24-12-9-19-39(47)45-30-33-27-29-51-52(43(33)32-49(45)60)42-22-10-13-25-50(42)61-51;1-2-12-35-29-36(26-23-32(35)11-1)33-21-24-34(25-22-33)52-51-41-16-5-3-13-38(41)39-14-4-6-17-42(39)53(51)56-54(55-52)57-46-19-9-7-15-40(46)45-30-37-27-28-49-50(44(37)31-47(45)57)43-18-8-10-20-48(43)58-49;1-3-15-34-30(11-1)31-12-2-4-16-35(31)49-47(34)48(29-22-24-45-39(26-29)33-14-7-10-20-44(33)55-45)51-50(52-49)53-40-18-8-5-13-32(40)38-25-28-21-23-43-46(37(28)27-41(38)53)36-17-6-9-19-42(36)54-43;1-2-12-30(13-3-1)31-22-24-32(25-23-31)48-47-37-17-6-4-14-34(37)35-15-5-7-18-38(35)49(47)52-50(51-48)53-42-20-10-8-16-36(42)41-28-33-26-27-45-46(40(33)29-43(41)53)39-19-9-11-21-44(39)54-45;1-2-14-30-28(12-1)13-11-21-35(30)46-45-34-18-5-3-15-31(34)32-16-4-6-19-36(32)47(45)50-48(49-46)51-40-22-9-7-17-33(40)39-26-29-24-25-43-44(38(29)27-41(39)51)37-20-8-10-23-42(37)52-43;1-2-12-26(13-3-1)42-41-31-17-6-4-14-28(31)29-15-5-7-18-32(29)43(41)46-44(45-42)47-36-20-10-8-16-30(36)35-24-27-22-23-39-40(34(27)25-37(35)47)33-19-9-11-21-38(33)48-39;1-3-14-30-27(11-1)28-12-2-4-15-31(28)42-40(30)41(26-10-9-21-44-24-26)45-43(46-42)47-35-17-7-5-13-29(35)34-22-25-19-20-38-39(33(25)23-36(34)47)32-16-6-8-18-37(32)48-38;1-2-10-22(11-3-1)35-37-36(26-14-6-9-17-33(26)43-37)40-38(39-35)41-29-15-7-4-12-24(29)28-20-23-18-19-32-34(27(23)21-30(28)41)25-13-5-8-16-31(25)42-32/h1-32H;1-31H;1-27H;1-29H;1-27H;1-25H;1-24H;1-21H/i;;;;;1D,2D,3D,12D,13D;;.

What are the key properties of 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 5379.28 g/mol, XLogP of 103.43, 19 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-naphthalen-1-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 157349657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).