14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C170H116N8S — CID 157055035

About 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 157055035) has the molecular formula C170H116N8S and a molecular weight of 2302.92 g/mol. Its IUPAC name is 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 157055035
• Molecular Formula: C170H116N8S
• Molecular Weight: 2302.92 g/mol
• Exact Mass: 2300.90
• IUPAC Name: 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c(-c3cccc(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)c3)nc3ccccc3c21.CC1(C)c2ccccc2-c2c1ccc1c(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc3ccccc3c21.CC1(C)c2ccccc2-c2c1ccc1c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc3ccccc3c21.CC1(C)c2ccccc2-c2c1ccc1c(-c3cccc(-c4nccc5ccccc45)c3)nc3ccccc3c21
• InChI: InChI=1S/C49H32N2.C44H31N3.C40H27NS.C37H26N2/c1-49(2)40-20-9-7-18-35(40)45-41(49)27-26-39-44(45)36-19-8-10-21-42(36)50-46(39)32-15-11-14-31(28-32)43-37-24-22-29-12-3-5-16-33(29)47(37)51-48-34-17-6-4-13-30(34)23-25-38(43)48;1-44(2)35-22-11-9-20-32(35)41-36(44)25-24-34-40(41)33-21-10-12-23-37(33)45-42(34)31-19-13-18-30(26-31)39-27-38(28-14-5-3-6-15-28)46-43(47-39)29-16-7-4-8-17-29;1-40(2)32-18-6-3-14-29(32)37-33(40)22-21-31-36(37)30-15-4-7-19-34(30)41-38(31)25-12-9-11-24(23-25)26-16-10-17-28-27-13-5-8-20-35(27)42-39(26)28;1-37(2)30-16-7-5-14-27(30)34-31(37)19-18-29-33(34)28-15-6-8-17-32(28)39-36(29)25-12-9-11-24(22-25)35-26-13-4-3-10-23(26)20-21-38-35/h3-28H,1-2H3;3-27H,1-2H3;3-23H,1-2H3;3-22H,1-2H3
• InChIKey: AAQOLXIUZFANIS-UHFFFAOYSA-N
• XLogP: 45.16
• TPSA: 103.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2302.92
LogP ≤ 5	45.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 157055035) is 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2c1ccc1c(-c3cccc(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)c3)nc3ccccc3c21.CC1(C)c2ccccc2-c2c1ccc1c(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc3ccccc3c21.CC1(C)c2ccccc2-c2c1ccc1c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc3ccccc3c21.CC1(C)c2ccccc2-c2c1ccc1c(-c3cccc(-c4nccc5ccccc45)c3)nc3ccccc3c21.

What is the InChIKey of 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is AAQOLXIUZFANIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2.C44H31N3.C40H27NS.C37H26N2/c1-49(2)40-20-9-7-18-35(40)45-41(49)27-26-39-44(45)36-19-8-10-21-42(36)50-46(39)32-15-11-14-31(28-32)43-37-24-22-29-12-3-5-16-33(29)47(37)51-48-34-17-6-4-13-30(34)23-25-38(43)48;1-44(2)35-22-11-9-20-32(35)41-36(44)25-24-34-40(41)33-21-10-12-23-37(33)45-42(34)31-19-13-18-30(26-31)39-27-38(28-14-5-3-6-15-28)46-43(47-39)29-16-7-4-8-17-29;1-40(2)32-18-6-3-14-29(32)37-33(40)22-21-31-36(37)30-15-4-7-19-34(30)41-38(31)25-12-9-11-24(23-25)26-16-10-17-28-27-13-5-8-20-35(27)42-39(26)28;1-37(2)30-16-7-5-14-27(30)34-31(37)19-18-29-33(34)28-15-6-8-17-32(28)39-36(29)25-12-9-11-24(22-25)35-26-13-4-3-10-23(26)20-21-38-35/h3-28H,1-2H3;3-27H,1-2H3;3-23H,1-2H3;3-22H,1-2H3.

What are the key properties of 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 2302.92 g/mol, XLogP of 45.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[3-(9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-isoquinolin-1-ylphenyl)-9,9-dimethyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 157055035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).