14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C169H106N12S3 — CID 157104540

About 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 157104540) has the molecular formula C169H106N12S3 and a molecular weight of 2400.99 g/mol. Its IUPAC name is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 157104540
• Molecular Formula: C169H106N12S3
• Molecular Weight: 2400.99 g/mol
• Exact Mass: 2398.78
• IUPAC Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1cccc(-c2nccc4ccccc24)c1)nc1ccccc13.c1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)sc5ccccc57)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)sc5ccccc57)c4)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)sc4ccccc46)c3)n2)cc1
• InChI: InChI=1S/C47H29N3S.C45H27N3S.C40H24N4S.C37H26N2/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)42-29-43(50-47(49-42)33-14-5-2-6-15-33)34-16-11-17-35(26-34)46-40-28-45-39(37-19-8-10-21-44(37)51-45)27-38(40)36-18-7-9-20-41(36)48-46;1-2-11-28(12-3-1)29-21-23-30(24-22-29)43-35-17-5-8-19-40(35)47-45(48-43)32-14-10-13-31(25-32)44-38-27-42-37(34-16-6-9-20-41(34)49-42)26-36(38)33-15-4-7-18-39(33)46-44;1-3-12-25(13-4-1)38-42-39(26-14-5-2-6-15-26)44-40(43-38)28-17-11-16-27(22-28)37-33-24-36-32(30-19-8-10-21-35(30)45-36)23-31(33)29-18-7-9-20-34(29)41-37;1-37(2)32-16-7-5-14-27(32)30-21-29-28-15-6-8-17-34(28)39-36(31(29)22-33(30)37)25-12-9-11-24(20-25)35-26-13-4-3-10-23(26)18-19-38-35/h1-29H;1-27H;1-24H;3-22H,1-2H3
• InChIKey: AGDNSJNXHYMAHZ-UHFFFAOYSA-N
• XLogP: 45.43
• TPSA: 154.68 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.99
LogP ≤ 5	45.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 157104540) is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1cccc(-c2nccc4ccccc24)c1)nc1ccccc13.c1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)sc5ccccc57)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)sc5ccccc57)c4)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)sc4ccccc46)c3)n2)cc1.

What is the InChIKey of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is AGDNSJNXHYMAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S.C45H27N3S.C40H24N4S.C37H26N2/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)42-29-43(50-47(49-42)33-14-5-2-6-15-33)34-16-11-17-35(26-34)46-40-28-45-39(37-19-8-10-21-44(37)51-45)27-38(40)36-18-7-9-20-41(36)48-46;1-2-11-28(12-3-1)29-21-23-30(24-22-29)43-35-17-5-8-19-40(35)47-45(48-43)32-14-10-13-31(25-32)44-38-27-42-37(34-16-6-9-20-41(34)49-42)26-36(38)33-15-4-7-18-39(33)46-44;1-3-12-25(13-4-1)38-42-39(26-14-5-2-6-15-26)44-40(43-38)28-17-11-16-27(22-28)37-33-24-36-32(30-19-8-10-21-35(30)45-36)23-31(33)29-18-7-9-20-34(29)41-37;1-37(2)32-16-7-5-14-27(32)30-21-29-28-15-6-8-17-34(28)39-36(31(29)22-33(30)37)25-12-9-11-24(20-25)35-26-13-4-3-10-23(26)18-19-38-35/h1-29H;1-27H;1-24H;3-22H,1-2H3.

What are the key properties of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 2400.99 g/mol, XLogP of 45.43, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 157104540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).