15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene

C171H118N12O3 — CID 165008728

IUPAC15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1)oc1ccccc13.CC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4oc3c1n2-c1nc(-c2ccccc2)c2cc(-c3ccccc3)c3ccccc3c2n1.CC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4oc3c1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.CC1(C)c2ccccc2-c2cc3c4c(n(-c5cccc(-c6nc(-c7ccccc7)c7ccccc7n6)c5)c3cc21)-c1ccccc1C4(C)C
InChIInChI=1S/C47H31N3O.C46H35N3.C41H27N3O.C37H25N3O/c1-47(2)38-23-13-11-22-34(38)43-40(47)35-26-25-33-31-20-12-14-24-39(31)51-45(33)44(35)50(43)46-48-41(29-17-7-4-8-18-29)37-27-36(28-15-5-3-6-16-28)30-19-9-10-21-32(30)42(37)49-46;1-45(2)36-22-11-8-19-31(36)34-26-35-40(27-38(34)45)49(43-32-20-9-12-23-37(32)46(3,4)41(35)43)30-18-14-17-29(25-30)44-47-39-24-13-10-21-33(39)42(48-44)28-15-6-5-7-16-28;1-41(2)32-18-10-8-17-29(32)37-34(41)30-23-22-28-27-16-9-11-19-33(27)45-39(28)38(30)44(37)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40;1-37(2)26-17-9-6-14-23(26)35-33(37)32-28(20-21-30-31(32)25-16-8-11-19-29(25)41-30)40(35)36-38-27-18-10-7-15-24(27)34(39-36)22-12-4-3-5-13-22/h3-27H,1-2H3;5-27H,1-4H3;3-23H,1-2H3;3-21H,1-2H3
InChIKeyJJCCMQHQNCFZMB-UHFFFAOYSA-N
MW2388.91 g/mol
LogP43.83
Rot. Bonds10

About 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene

15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene (PubChem CID 165008728) has the molecular formula C171H118N12O3 and a molecular weight of 2388.91 g/mol. Its IUPAC name is 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene.

Molecular Properties

Compound Name15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene
PubChem CID165008728
Molecular FormulaC171H118N12O3
Molecular Weight2388.91 g/mol
Exact Mass2386.94
IUPAC Name15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1)oc1ccccc13.CC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4oc3c1n2-c1nc(-c2ccccc2)c2cc(-c3ccccc3)c3ccccc3c2n1.CC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4oc3c1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.CC1(C)c2ccccc2-c2cc3c4c(n(-c5cccc(-c6nc(-c7ccccc7)c7ccccc7n6)c5)c3cc21)-c1ccccc1C4(C)C
InChIInChI=1S/C47H31N3O.C46H35N3.C41H27N3O.C37H25N3O/c1-47(2)38-23-13-11-22-34(38)43-40(47)35-26-25-33-31-20-12-14-24-39(31)51-45(33)44(35)50(43)46-48-41(29-17-7-4-8-18-29)37-27-36(28-15-5-3-6-16-28)30-19-9-10-21-32(30)42(37)49-46;1-45(2)36-22-11-8-19-31(36)34-26-35-40(27-38(34)45)49(43-32-20-9-12-23-37(32)46(3,4)41(35)43)30-18-14-17-29(25-30)44-47-39-24-13-10-21-33(39)42(48-44)28-15-6-5-7-16-28;1-41(2)32-18-10-8-17-29(32)37-34(41)30-23-22-28-27-16-9-11-19-33(27)45-39(28)38(30)44(37)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40;1-37(2)26-17-9-6-14-23(26)35-33(37)32-28(20-21-30-31(32)25-16-8-11-19-29(25)41-30)40(35)36-38-27-18-10-7-15-24(27)34(39-36)22-12-4-3-5-13-22/h3-27H,1-2H3;5-27H,1-4H3;3-23H,1-2H3;3-21H,1-2H3
InChIKeyJJCCMQHQNCFZMB-UHFFFAOYSA-N
XLogP43.83
TPSA162.26 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002388.91
LogP ≤ 543.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene with MolForge

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Related Compounds

7,7-dimethyl-2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-[8-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]indeno[2,1-b]carbazole;2-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 158685021
7,7-dimethyl-5-phenyl-2-[9-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]indeno[2,1-b]carbazole
CID 134594832
5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 165110482
15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene
CID 142415987
17,21-diphenylspiro[6-oxa-17,21-diazanonacyclo[18.14.0.03,18.04,16.05,13.07,12.022,34.024,32.026,31]tetratriaconta-1,3(18),4(16),5(13),7,9,11,14,19,22,24(32),26,28,30,33-pentadecaene-25,9'-xanthene];12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-xanthene];12-(4-phenylquinazolin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-xanthene];12-(3-phenylquinoxalin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,9'-xanthene]
CID 158635630
7-[4-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]phenyl]benzo[c]carbazole;3-(3-phenylphenyl)-5-(4-phenylquinazolin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-[4-(4-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 158126193
2-dibenzofuran-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797844
15-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-10-oxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),19,21,23,26-dodecaene
CID 163892460
30-(4-dibenzofuran-4-ylbenzo[h]quinazolin-2-yl)-1,30-diazaoctacyclo[14.12.1.121,24.02,11.03,8.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23,25,27-tetradecaene;30-[4-(9,9-dimethylfluoren-2-yl)benzo[h]quinazolin-2-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.03,8.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23,25,27-tetradecaene;30-(4-phenylbenzo[h]quinazolin-2-yl)-1,30-diazaoctacyclo[14.12.1.121,24.02,11.04,9.012,29.017,22.023,28]triaconta-2,4,6,8,10,12,14,16(29),17(22),18,20,23,25,27-tetradecaene
CID 159228482
12-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;5-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;11-(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]quinoline;11-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-[1]benzofuro[3,2-b]quinoline;11-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
CID 158211636
12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149698
7-[6-(4-dibenzofuran-4-ylquinazolin-2-yl)dibenzofuran-2-yl]benzo[c]carbazole;7,7-dimethyl-5-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]indeno[2,1-b]carbazole;11,11-dimethyl-5-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]indeno[1,2-b]carbazole;10-(9-phenylcarbazol-3-yl)-7-[6-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzofuran-2-yl]benzo[c]carbazole;3-(9-phenylcarbazol-3-yl)-9-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]carbazole;7-phenyl-10-[9-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]benzo[c]carbazole;11-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]benzo[a]carbazole;5-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole;12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 161232920

Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene?
The IUPAC name of 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene (CID 165008728) is 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene.
What is the SMILES notation for 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene?
The canonical SMILES for 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene is CC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1)oc1ccccc13.CC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4oc3c1n2-c1nc(-c2ccccc2)c2cc(-c3ccccc3)c3ccccc3c2n1.CC1(C)c2ccccc2-c2c1c1ccc3c4ccccc4oc3c1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.CC1(C)c2ccccc2-c2cc3c4c(n(-c5cccc(-c6nc(-c7ccccc7)c7ccccc7n6)c5)c3cc21)-c1ccccc1C4(C)C.
What is the InChIKey of 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene?
The InChIKey is JJCCMQHQNCFZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O.C46H35N3.C41H27N3O.C37H25N3O/c1-47(2)38-23-13-11-22-34(38)43-40(47)35-26-25-33-31-20-12-14-24-39(31)51-45(33)44(35)50(43)46-48-41(29-17-7-4-8-18-29)37-27-36(28-15-5-3-6-16-28)30-19-9-10-21-32(30)42(37)49-46;1-45(2)36-22-11-8-19-31(36)34-26-35-40(27-38(34)45)49(43-32-20-9-12-23-37(32)46(3,4)41(35)43)30-18-14-17-29(25-30)44-47-39-24-13-10-21-33(39)42(48-44)28-15-6-5-7-16-28;1-41(2)32-18-10-8-17-29(32)37-34(41)30-23-22-28-27-16-9-11-19-33(27)45-39(28)38(30)44(37)40-42-35(25-13-4-3-5-14-25)31-21-20-24-12-6-7-15-26(24)36(31)43-40;1-37(2)26-17-9-6-14-23(26)35-33(37)32-28(20-21-30-31(32)25-16-8-11-19-29(25)41-30)40(35)36-38-27-18-10-7-15-24(27)34(39-36)22-12-4-3-5-13-22/h3-27H,1-2H3;5-27H,1-4H3;3-23H,1-2H3;3-21H,1-2H3.
What are the key properties of 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene?
15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene has a molecular weight of 2388.91 g/mol, XLogP of 43.83, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;23-(4,6-diphenylbenzo[h]quinazolin-2-yl)-15,15-dimethyl-3-oxa-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;10,10,22,22-tetramethyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene is sourced from PubChem (CID 165008728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).