16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline

C150H98N8S — CID 167617169

About 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline

16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline (PubChem CID 167617169) has the molecular formula C150H98N8S and a molecular weight of 2044.56 g/mol. Its IUPAC name is 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline
• PubChem CID: 167617169
• Molecular Formula: C150H98N8S
• Molecular Weight: 2044.56 g/mol
• Exact Mass: 2042.76
• IUPAC Name: 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-n4c5ccccc5c5cc6c7ccc8ccccc8c7n(-c7ccccc7)c6cc54)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-n4c5ccccc5c5cc6c7ccc8ccccc8c7n(-c7ccccc7)c6cc54)c3)cc2)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)c2ccccc2n4-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/2C52H35N3.C46H28N2S/c1-4-15-36(16-5-1)37-27-30-41(31-28-37)53(39-18-6-2-7-19-39)42-22-14-23-43(33-42)54-49-26-13-12-25-45(49)47-34-48-46-32-29-38-17-10-11-24-44(38)52(46)55(51(48)35-50(47)54)40-20-8-3-9-21-40;1-4-14-36(15-5-1)37-24-27-41(28-25-37)53(39-17-6-2-7-18-39)42-29-31-43(32-30-42)54-49-23-13-12-22-45(49)47-34-48-46-33-26-38-16-10-11-21-44(38)52(46)55(51(48)35-50(47)54)40-19-8-3-9-20-40;1-2-12-31(13-3-1)48-43-28-42-39(27-40(43)37-26-23-29-11-4-5-14-33(29)45(37)48)35-15-6-8-19-41(35)47(42)32-24-21-30(22-25-32)34-17-10-18-38-36-16-7-9-20-44(36)49-46(34)38/h2*1-35H;1-28H
• InChIKey: LXFKQYXFSGEWFE-UHFFFAOYSA-N
• XLogP: 41.41
• TPSA: 36.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2044.56
LogP ≤ 5	41.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline?

The IUPAC name of 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline (CID 167617169) is 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline?

The canonical SMILES for 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-n4c5ccccc5c5cc6c7ccc8ccccc8c7n(-c7ccccc7)c6cc54)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-n4c5ccccc5c5cc6c7ccc8ccccc8c7n(-c7ccccc7)c6cc54)c3)cc2)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)c2ccccc2n4-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.

What is the InChIKey of 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline?

The InChIKey is LXFKQYXFSGEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H35N3.C46H28N2S/c1-4-15-36(16-5-1)37-27-30-41(31-28-37)53(39-18-6-2-7-19-39)42-22-14-23-43(33-42)54-49-26-13-12-25-45(49)47-34-48-46-32-29-38-17-10-11-24-44(38)52(46)55(51(48)35-50(47)54)40-20-8-3-9-21-40;1-4-14-36(15-5-1)37-24-27-41(28-25-37)53(39-17-6-2-7-18-39)42-29-31-43(32-30-42)54-49-23-13-12-22-45(49)47-34-48-46-33-26-38-16-10-11-21-44(38)52(46)55(51(48)35-50(47)54)40-19-8-3-9-20-40;1-2-12-31(13-3-1)48-43-28-42-39(27-40(43)37-26-23-29-11-4-5-14-33(29)45(37)48)35-15-6-8-19-41(35)47(42)32-24-21-30(22-25-32)34-17-10-18-38-36-16-7-9-20-44(36)49-46(34)38/h2*1-35H;1-28H.

What are the key properties of 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline?

16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline has a molecular weight of 2044.56 g/mol, XLogP of 41.41, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-dibenzothiophen-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline;N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 167617169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).