14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C185H125N9S — CID 161365086

About 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 161365086) has the molecular formula C185H125N9S and a molecular weight of 2506.16 g/mol. Its IUPAC name is 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 161365086
• Molecular Formula: C185H125N9S
• Molecular Weight: 2506.16 g/mol
• Exact Mass: 2503.98
• IUPAC Name: 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-c2c4ccc5ccccc5c4nc4c2ccc2ccccc24)cc1)nc1ccccc13.CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)nc1ccccc13.CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-c2cccc4c2sc2ccccc24)cc1)nc1ccccc13.CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-n2c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c42)cc1)nc1ccccc13
• InChI: InChI=1S/C52H35N3.C49H32N2.C44H31N3.C40H27NS/c1-52(2)44-20-10-6-16-35(44)42-30-41-36-17-7-11-21-46(36)53-49(43(41)31-45(42)52)32-24-26-34(27-25-32)55-48-23-13-9-19-38(48)40-29-28-39-37-18-8-12-22-47(37)54(50(39)51(40)55)33-14-4-3-5-15-33;1-49(2)42-17-9-7-15-35(42)40-27-39-36-16-8-10-18-44(36)50-46(41(39)28-43(40)49)32-21-19-31(20-22-32)45-37-25-23-29-11-3-5-13-33(29)47(37)51-48-34-14-6-4-12-30(34)24-26-38(45)48;1-44(2)37-19-11-9-17-32(37)35-25-34-33-18-10-12-20-39(33)45-42(36(34)26-38(35)44)30-23-21-29(22-24-30)41-27-40(28-13-5-3-6-14-28)46-43(47-41)31-15-7-4-8-16-31;1-40(2)34-15-6-3-10-27(34)32-22-31-28-11-4-7-16-36(28)41-38(33(31)23-35(32)40)25-20-18-24(19-21-25)26-13-9-14-30-29-12-5-8-17-37(29)42-39(26)30/h3-31H,1-2H3;3-28H,1-2H3;3-27H,1-2H3;3-23H,1-2H3
• InChIKey: VPRZBCBBYHJIMK-UHFFFAOYSA-N
• XLogP: 49.14
• TPSA: 100.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2506.16
LogP ≤ 5	49.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 161365086) is 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-c2c4ccc5ccccc5c4nc4c2ccc2ccccc24)cc1)nc1ccccc13.CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)nc1ccccc13.CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-c2cccc4c2sc2ccccc24)cc1)nc1ccccc13.CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-n2c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c42)cc1)nc1ccccc13.

What is the InChIKey of 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is VPRZBCBBYHJIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3.C49H32N2.C44H31N3.C40H27NS/c1-52(2)44-20-10-6-16-35(44)42-30-41-36-17-7-11-21-46(36)53-49(43(41)31-45(42)52)32-24-26-34(27-25-32)55-48-23-13-9-19-38(48)40-29-28-39-37-18-8-12-22-47(37)54(50(39)51(40)55)33-14-4-3-5-15-33;1-49(2)42-17-9-7-15-35(42)40-27-39-36-16-8-10-18-44(36)50-46(41(39)28-43(40)49)32-21-19-31(20-22-32)45-37-25-23-29-11-3-5-13-33(29)47(37)51-48-34-14-6-4-12-30(34)24-26-38(45)48;1-44(2)37-19-11-9-17-32(37)35-25-34-33-18-10-12-20-39(33)45-42(36(34)26-38(35)44)30-23-21-29(22-24-30)41-27-40(28-13-5-3-6-14-28)46-43(47-41)31-15-7-4-8-16-31;1-40(2)34-15-6-3-10-27(34)32-22-31-28-11-4-7-16-36(28)41-38(33(31)23-35(32)40)25-20-18-24(19-21-25)26-13-9-14-30-29-12-5-8-17-37(29)42-39(26)30/h3-31H,1-2H3;3-28H,1-2H3;3-27H,1-2H3;3-23H,1-2H3.

What are the key properties of 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 2506.16 g/mol, XLogP of 49.14, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-dibenzothiophen-4-ylphenyl)-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;13-[4-(10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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;10,10-dimethyl-14-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 161365086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).