12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene

C186H121N9O2S — CID 157429694

About 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene

12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene (PubChem CID 157429694) has the molecular formula C186H121N9O2S and a molecular weight of 2546.14 g/mol. Its IUPAC name is 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene
• PubChem CID: 157429694
• Molecular Formula: C186H121N9O2S
• Molecular Weight: 2546.14 g/mol
• Exact Mass: 2543.94
• IUPAC Name: 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene
• SMILES: COc1ccc(-c2cc3cc4ccn(-c5ccccc5)c4cc3c3cc4c5ccccc5n(-c5ccccc5)c4cc23)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc5c(cc4c4cc6ccn(-c7ccccc7)c6cc34)oc3ccccc35)c2)cc1.c1ccc(-n2ccc3cc4cc(-c5cccnc5)c5cc6c(cc5c4cc32)c2ccccc2n6-c2ccccc2)cc1.c1ccc(-n2ccc3cc4cc(-c5csc6ccccc56)c5cc6c(cc5c4cc32)c2ccccc2n6-c2ccccc2)cc1
• InChI: InChI=1S/C64H42N2O.C42H26N2S.C41H28N2O.C39H25N3/c1-6-18-43(19-7-1)47-36-48(44-20-8-2-9-21-44)38-49(37-47)64-59-41-60-46(34-35-65(60)50-22-10-3-11-23-50)39-55(59)56-42-62-57(54-28-16-17-29-61(54)67-62)40-58(56)63(64)45-30-32-53(33-31-45)66(51-24-12-4-13-25-51)52-26-14-5-15-27-52;1-3-11-29(12-4-1)43-20-19-27-21-28-22-34(38-26-45-42-18-10-8-16-32(38)42)36-25-41-37(23-35(36)33(28)24-40(27)43)31-15-7-9-17-39(31)44(41)30-13-5-2-6-14-30;1-44-32-18-16-27(17-19-32)34-23-29-22-28-20-21-42(30-10-4-2-5-11-30)40(28)25-35(29)36-24-38-33-14-8-9-15-39(33)43(41(38)26-37(34)36)31-12-6-3-7-13-31;1-3-11-29(12-4-1)41-19-17-26-20-28-21-32(27-10-9-18-40-25-27)35-24-39-36(22-34(35)33(28)23-38(26)41)31-15-7-8-16-37(31)42(39)30-13-5-2-6-14-30/h1-42H;1-26H;2-26H,1H3;1-25H
• InChIKey: BQJORVGTLFOSQM-UHFFFAOYSA-N
• XLogP: 50.70
• TPSA: 73.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2546.14
LogP ≤ 5	50.70
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)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene?

The IUPAC name of 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene (CID 157429694) is 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene.

What is the SMILES notation for 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene?

The canonical SMILES for 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene is COc1ccc(-c2cc3cc4ccn(-c5ccccc5)c4cc3c3cc4c5ccccc5n(-c5ccccc5)c4cc23)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc5c(cc4c4cc6ccn(-c7ccccc7)c6cc34)oc3ccccc35)c2)cc1.c1ccc(-n2ccc3cc4cc(-c5cccnc5)c5cc6c(cc5c4cc32)c2ccccc2n6-c2ccccc2)cc1.c1ccc(-n2ccc3cc4cc(-c5csc6ccccc56)c5cc6c(cc5c4cc32)c2ccccc2n6-c2ccccc2)cc1.

What is the InChIKey of 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene?

The InChIKey is BQJORVGTLFOSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2O.C42H26N2S.C41H28N2O.C39H25N3/c1-6-18-43(19-7-1)47-36-48(44-20-8-2-9-21-44)38-49(37-47)64-59-41-60-46(34-35-65(60)50-22-10-3-11-23-50)39-55(59)56-42-62-57(54-28-16-17-29-61(54)67-62)40-58(56)63(64)45-30-32-53(33-31-45)66(51-24-12-4-13-25-51)52-26-14-5-15-27-52;1-3-11-29(12-4-1)43-20-19-27-21-28-22-34(38-26-45-42-18-10-8-16-32(38)42)36-25-41-37(23-35(36)33(28)24-40(27)43)31-15-7-9-17-39(31)44(41)30-13-5-2-6-14-30;1-44-32-18-16-27(17-19-32)34-23-29-22-28-20-21-42(30-10-4-2-5-11-30)40(28)25-35(29)36-24-38-33-14-8-9-15-39(33)43(41(38)26-37(34)36)31-12-6-3-7-13-31;1-3-11-29(12-4-1)41-19-17-26-20-28-21-32(27-10-9-18-40-25-27)35-24-39-36(22-34(35)33(28)23-38(26)41)31-15-7-8-16-37(31)42(39)30-13-5-2-6-14-30/h1-42H;1-26H;2-26H,1H3;1-25H.

What are the key properties of 12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene?

12-(1-benzothiophen-3-yl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene has a molecular weight of 2546.14 g/mol, XLogP of 50.70, 18 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)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;5,16-diphenyl-12-pyridin-3-yl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-(4-methoxyphenyl)-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene is sourced from PubChem (CID 157429694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).