7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

C139H86N14S3 — CID 164991756

IUPAC7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3sc5c6ccccc6nc(-c6ccccc6)c5c3n4-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4sc6c7ccccc7nc(-c7ccccc7)c6c4n5-c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3sc5c6ccccc6nc(-c6ccccc6)c5c3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C50H31N5S.C45H28N4S.C44H27N5S/c1-5-15-33(16-6-1)44-43-45-47(56-46(43)39-23-13-14-24-41(39)51-44)40-31-37(29-30-42(40)55(45)38-21-11-4-12-22-38)32-25-27-36(28-26-32)50-53-48(34-17-7-2-8-18-34)52-49(54-50)35-19-9-3-10-20-35;1-5-15-29(16-6-1)37-28-38(48-45(47-37)31-19-9-3-10-20-31)32-25-26-39-35(27-32)44-42(49(39)33-21-11-4-12-22-33)40-41(30-17-7-2-8-18-30)46-36-24-14-13-23-34(36)43(40)50-44;1-5-15-28(16-6-1)38-37-39-41(50-40(37)33-23-13-14-24-35(33)45-38)34-27-31(25-26-36(34)49(39)32-21-11-4-12-22-32)44-47-42(29-17-7-2-8-18-29)46-43(48-44)30-19-9-3-10-20-30/h1-31H;1-28H;1-27H
InChIKeyGYMJBBASPKERPC-UHFFFAOYSA-N
MW2048.52 g/mol
LogP36.47
Rot. Bonds16

About 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (PubChem CID 164991756) has the molecular formula C139H86N14S3 and a molecular weight of 2048.52 g/mol. Its IUPAC name is 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
PubChem CID164991756
Molecular FormulaC139H86N14S3
Molecular Weight2048.52 g/mol
Exact Mass2046.63
IUPAC Name7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3sc5c6ccccc6nc(-c6ccccc6)c5c3n4-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4sc6c7ccccc7nc(-c7ccccc7)c6c4n5-c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3sc5c6ccccc6nc(-c6ccccc6)c5c3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C50H31N5S.C45H28N4S.C44H27N5S/c1-5-15-33(16-6-1)44-43-45-47(56-46(43)39-23-13-14-24-41(39)51-44)40-31-37(29-30-42(40)55(45)38-21-11-4-12-22-38)32-25-27-36(28-26-32)50-53-48(34-17-7-2-8-18-34)52-49(54-50)35-19-9-3-10-20-35;1-5-15-29(16-6-1)37-28-38(48-45(47-37)31-19-9-3-10-20-31)32-25-26-39-35(27-32)44-42(49(39)33-21-11-4-12-22-33)40-41(30-17-7-2-8-18-30)46-36-24-14-13-23-34(36)43(40)50-44;1-5-15-28(16-6-1)38-37-39-41(50-40(37)33-23-13-14-24-35(33)45-38)34-27-31(25-26-36(34)49(39)32-21-11-4-12-22-32)44-47-42(29-17-7-2-8-18-29)46-43(48-44)30-19-9-3-10-20-30/h1-31H;1-28H;1-27H
InChIKeyGYMJBBASPKERPC-UHFFFAOYSA-N
XLogP36.47
TPSA156.58 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.52
LogP ≤ 536.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene with MolForge

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Related Compounds

16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene
CID 163441804
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480609
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480611
6-phenyl-11-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]quinoline;6-phenyl-11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]quinoline
CID 159724561
6-[4-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 156551663
11-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;11-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;methane
CID 158015741
7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 164723983
7-phenyl-6-[4-[4-[6-phenyl-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]indolo[2,3-c]quinoline
CID 156551745
5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene
CID 165034979
7-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2,3,4-triphenylthieno[3,2-c]quinoline;7-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,3,4-triphenylthieno[3,2-c]quinoline;2,3,4-triphenyl-7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thieno[3,2-c]quinoline
CID 165100373
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
CID 129122989
20-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-24-phenyl-7-[3-[6-phenyl-2-[4-[24-phenyl-7-[3-[4-phenyl-6-[4-(24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-20-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-20-yl]phenyl]pyrimidin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 130184112

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The IUPAC name of 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (CID 164991756) is 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.
What is the SMILES notation for 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The canonical SMILES for 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is c1ccc(-c2cc(-c3ccc4c(c3)c3sc5c6ccccc6nc(-c6ccccc6)c5c3n4-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4sc6c7ccccc7nc(-c7ccccc7)c6c4n5-c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3sc5c6ccccc6nc(-c6ccccc6)c5c3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The InChIKey is GYMJBBASPKERPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S.C45H28N4S.C44H27N5S/c1-5-15-33(16-6-1)44-43-45-47(56-46(43)39-23-13-14-24-41(39)51-44)40-31-37(29-30-42(40)55(45)38-21-11-4-12-22-38)32-25-27-36(28-26-32)50-53-48(34-17-7-2-8-18-34)52-49(54-50)35-19-9-3-10-20-35;1-5-15-29(16-6-1)37-28-38(48-45(47-37)31-19-9-3-10-20-31)32-25-26-39-35(27-32)44-42(49(39)33-21-11-4-12-22-33)40-41(30-17-7-2-8-18-30)46-36-24-14-13-23-34(36)43(40)50-44;1-5-15-28(16-6-1)38-37-39-41(50-40(37)33-23-13-14-24-35(33)45-38)34-27-31(25-26-36(34)49(39)32-21-11-4-12-22-32)44-47-42(29-17-7-2-8-18-29)46-43(48-44)30-19-9-3-10-20-30/h1-31H;1-28H;1-27H.
What are the key properties of 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene has a molecular weight of 2048.52 g/mol, XLogP of 36.47, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is sourced from PubChem (CID 164991756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).