12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene

C174H112N10OS — CID 158522734

About 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene

12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene (PubChem CID 158522734) has the molecular formula C174H112N10OS and a molecular weight of 2390.95 g/mol. Its IUPAC name is 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene
• PubChem CID: 158522734
• Molecular Formula: C174H112N10OS
• Molecular Weight: 2390.95 g/mol
• Exact Mass: 2388.87
• IUPAC Name: 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene
• SMILES: COc1ccc(-c2cc3cc4c(ccn4-c4ccccc4)cc3c3cc4c(cc23)c2ccccc2n4-c2ccccc2)cc1.c1ccc(-n2ccc3cc4c(cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc32)cc1.c1ccc(-n2ccc3cc4c(cc(-c5cccnc5)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc32)cc1.c1ccc(-n2ccc3cc4c(cc(-c5csc6ccccc56)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc32)cc1
• InChI: InChI=1S/C52H33N3.C42H26N2S.C41H28N2O.C39H25N3/c1-4-14-37(15-5-1)53-27-26-35-29-43-36(31-51(35)53)30-42(34-24-25-50-46(28-34)40-20-10-12-22-48(40)54(50)38-16-6-2-7-17-38)44-32-47-41-21-11-13-23-49(41)55(52(47)33-45(43)44)39-18-8-3-9-19-39;1-3-11-29(12-4-1)43-20-19-27-21-33-28(23-40(27)43)22-34(38-26-45-42-18-10-8-16-32(38)42)35-24-37-31-15-7-9-17-39(31)44(41(37)25-36(33)35)30-13-5-2-6-14-30;1-44-32-18-16-27(17-19-32)34-23-29-24-40-28(20-21-42(40)30-10-4-2-5-11-30)22-35(29)37-26-41-38(25-36(34)37)33-14-8-9-15-39(33)43(41)31-12-6-3-7-13-31;1-3-11-29(12-4-1)41-19-17-26-20-33-28(22-38(26)41)21-32(27-10-9-18-40-25-27)34-23-36-31-15-7-8-16-37(31)42(39(36)24-35(33)34)30-13-5-2-6-14-30/h1-33H;1-26H;2-26H,1H3;1-25H
• InChIKey: HMKIZFXPKSGCMI-UHFFFAOYSA-N
• XLogP: 46.52
• TPSA: 66.49 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.95
LogP ≤ 5	46.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene?

The IUPAC name of 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene (CID 158522734) is 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene.

What is the SMILES notation for 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene?

The canonical SMILES for 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene is COc1ccc(-c2cc3cc4c(ccn4-c4ccccc4)cc3c3cc4c(cc23)c2ccccc2n4-c2ccccc2)cc1.c1ccc(-n2ccc3cc4c(cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc32)cc1.c1ccc(-n2ccc3cc4c(cc(-c5cccnc5)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc32)cc1.c1ccc(-n2ccc3cc4c(cc(-c5csc6ccccc56)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc32)cc1.

What is the InChIKey of 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene?

The InChIKey is HMKIZFXPKSGCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3.C42H26N2S.C41H28N2O.C39H25N3/c1-4-14-37(15-5-1)53-27-26-35-29-43-36(31-51(35)53)30-42(34-24-25-50-46(28-34)40-20-10-12-22-48(40)54(50)38-16-6-2-7-17-38)44-32-47-41-21-11-13-23-49(41)55(52(47)33-45(43)44)39-18-8-3-9-19-39;1-3-11-29(12-4-1)43-20-19-27-21-33-28(23-40(27)43)22-34(38-26-45-42-18-10-8-16-32(38)42)35-24-37-31-15-7-9-17-39(31)44(41(37)25-36(33)35)30-13-5-2-6-14-30;1-44-32-18-16-27(17-19-32)34-23-29-24-40-28(20-21-42(40)30-10-4-2-5-11-30)22-35(29)37-26-41-38(25-36(34)37)33-14-8-9-15-39(33)43(41)31-12-6-3-7-13-31;1-3-11-29(12-4-1)41-19-17-26-20-33-28(22-38(26)41)21-32(27-10-9-18-40-25-27)34-23-36-31-15-7-8-16-37(31)42(39(36)24-35(33)34)30-13-5-2-6-14-30/h1-33H;1-26H;2-26H,1H3;1-25H.

What are the key properties of 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene?

12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene has a molecular weight of 2390.95 g/mol, XLogP of 46.52, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1-benzothiophen-3-yl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-(9-phenylcarbazol-3-yl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;7,22-diphenyl-12-pyridin-3-yl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7,22-diphenyl-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene is sourced from PubChem (CID 158522734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).