12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene

C155H97N13OS — CID 157441087

About 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene

12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene (PubChem CID 157441087) has the molecular formula C155H97N13OS and a molecular weight of 2189.64 g/mol. Its IUPAC name is 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
• PubChem CID: 157441087
• Molecular Formula: C155H97N13OS
• Molecular Weight: 2189.64 g/mol
• Exact Mass: 2187.77
• IUPAC Name: 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
• SMILES: COc1ccc(-c2cc3cc4c5ccccc5n(-c5ccccc5)c4cc3c3cccnc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5cc6cc7c8ccccc8n(-c8ccccc8)c7cc6c6cnccc56)ccc43)n2)cc1.c1ccc(-n2c3ccccc3c3cc4cc(-c5cccnc5)c5c6ccccc6ncc5c4cc32)cc1.c1ccc(-n2c3ccccc3c3cc4cc(-c5csc6ccccc56)c5ncc6ccccc6c5c4cc32)cc1
• InChI: InChI=1S/C52H32N6.C37H22N2S.C34H21N3.C32H22N2O/c1-4-14-33(15-5-1)50-54-51(34-16-6-2-7-17-34)56-52(55-50)58-47-23-13-11-20-39(47)43-28-35(24-25-48(43)58)41-29-36-30-44-40-21-10-12-22-46(40)57(37-18-8-3-9-19-37)49(44)31-42(36)45-32-53-27-26-38(41)45;1-2-11-25(12-3-1)39-33-16-8-6-14-27(33)30-18-24-19-31(32-22-40-35-17-9-7-15-28(32)35)37-36(29(24)20-34(30)39)26-13-5-4-10-23(26)21-38-37;1-2-10-24(11-3-1)37-32-15-7-5-12-25(32)29-18-23-17-28(22-9-8-16-35-20-22)34-26-13-4-6-14-31(26)36-21-30(34)27(23)19-33(29)37;1-35-24-15-13-21(14-16-24)28-18-22-19-29-25-10-5-6-12-30(25)34(23-8-3-2-4-9-23)31(29)20-27(22)26-11-7-17-33-32(26)28/h1-32H;1-22H;1-21H;2-20H,1H3
• InChIKey: BRRIFMZOXMVBOD-UHFFFAOYSA-N
• XLogP: 40.15
• TPSA: 137.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.64
LogP ≤ 5	40.15
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 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?

The IUPAC name of 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene (CID 157441087) is 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene.

What is the SMILES notation for 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?

The canonical SMILES for 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene is COc1ccc(-c2cc3cc4c5ccccc5n(-c5ccccc5)c4cc3c3cccnc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5cc6cc7c8ccccc8n(-c8ccccc8)c7cc6c6cnccc56)ccc43)n2)cc1.c1ccc(-n2c3ccccc3c3cc4cc(-c5cccnc5)c5c6ccccc6ncc5c4cc32)cc1.c1ccc(-n2c3ccccc3c3cc4cc(-c5csc6ccccc56)c5ncc6ccccc6c5c4cc32)cc1.

What is the InChIKey of 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?

The InChIKey is BRRIFMZOXMVBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6.C37H22N2S.C34H21N3.C32H22N2O/c1-4-14-33(15-5-1)50-54-51(34-16-6-2-7-17-34)56-52(55-50)58-47-23-13-11-20-39(47)43-28-35(24-25-48(43)58)41-29-36-30-44-40-21-10-12-22-46(40)57(37-18-8-3-9-19-37)49(44)31-42(36)45-32-53-27-26-38(41)45;1-2-11-25(12-3-1)39-33-16-8-6-14-27(33)30-18-24-19-31(32-22-40-35-17-9-7-15-28(32)35)37-36(29(24)20-34(30)39)26-13-5-4-10-23(26)21-38-37;1-2-10-24(11-3-1)37-32-15-7-5-12-25(32)29-18-23-17-28(22-9-8-16-35-20-22)34-26-13-4-6-14-31(26)36-21-30(34)27(23)19-33(29)37;1-35-24-15-13-21(14-16-24)28-18-22-19-29-25-10-5-6-12-30(25)34(23-8-3-2-4-9-23)31(29)20-27(22)26-11-7-17-33-32(26)28/h1-32H;1-22H;1-21H;2-20H,1H3.

What are the key properties of 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?

12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene has a molecular weight of 2189.64 g/mol, XLogP of 40.15, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1-benzothiophen-3-yl)-23-phenyl-10,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-10,16-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-(4-methoxyphenyl)-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;23-phenyl-12-pyridin-3-yl-4,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 157441087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).