3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene

C165H110N14O2S — CID 157197099

About 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene

3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene (PubChem CID 157197099) has the molecular formula C165H110N14O2S and a molecular weight of 2352.86 g/mol. Its IUPAC name is 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene.

Molecular Properties

• Compound Name: 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene
• PubChem CID: 157197099
• Molecular Formula: C165H110N14O2S
• Molecular Weight: 2352.86 g/mol
• Exact Mass: 2350.87
• IUPAC Name: 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene
• SMILES: CC1(C)c2ccccc2-c2ccc3occc3c2-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.Cc1c(C)n(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccc3c(c12)-c1ccccc1Oc1ccccc1-3.c1cc(N2c3ccccc3-c3ccc4sccc4c3-c3ccccc32)cc(-n2c3ccccc3c3ccncc32)c1.c1ccc(N2c3ccncc3-c3ccccc3-c3cnc4c(ccn4-c4ccc(-c5cccc6ccccc56)cc4)c32)cc1
• InChI: InChI=1S/C51H35N3O.C40H26N4.C37H26N4O.C37H23N3S/c1-51(2)42-19-11-9-17-36(42)38-23-26-47-39(27-28-55-47)49(38)41-30-34(21-24-43(41)51)35-22-25-46-40(29-35)37-18-10-12-20-45(37)54(46)48-31-44(32-13-5-3-6-14-32)52-50(53-48)33-15-7-4-8-16-33;1-2-11-30(12-3-1)44-38-21-23-41-25-36(38)33-14-6-7-15-34(33)37-26-42-40-35(39(37)44)22-24-43(40)29-19-17-28(18-20-29)32-16-8-10-27-9-4-5-13-31(27)32;1-23-24(2)41(37-39-35(25-13-5-3-6-14-25)38-36(40-37)26-15-7-4-8-16-26)30-22-21-28-27-17-9-11-19-31(27)42-32-20-12-10-18-29(32)34(28)33(23)30;1-4-13-32-26(10-1)28-18-20-38-23-35(28)40(32)25-9-7-8-24(22-25)39-33-14-5-2-11-27(33)29-16-17-36-31(19-21-41-36)37(29)30-12-3-6-15-34(30)39/h3-31H,1-2H3;1-26H;3-22H,1-2H3;1-23H
• InChIKey: AQJJITDVBCBHLT-UHFFFAOYSA-N
• XLogP: 43.37
• TPSA: 151.69 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2352.86
LogP ≤ 5	43.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene?

The IUPAC name of 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene (CID 157197099) is 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene.

What is the SMILES notation for 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene?

The canonical SMILES for 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene is CC1(C)c2ccccc2-c2ccc3occc3c2-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.Cc1c(C)n(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccc3c(c12)-c1ccccc1Oc1ccccc1-3.c1cc(N2c3ccccc3-c3ccc4sccc4c3-c3ccccc32)cc(-n2c3ccccc3c3ccncc32)c1.c1ccc(N2c3ccncc3-c3ccccc3-c3cnc4c(ccn4-c4ccc(-c5cccc6ccccc56)cc4)c32)cc1.

What is the InChIKey of 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene?

The InChIKey is AQJJITDVBCBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3O.C40H26N4.C37H26N4O.C37H23N3S/c1-51(2)42-19-11-9-17-36(42)38-23-26-47-39(27-28-55-47)49(38)41-30-34(21-24-43(41)51)35-22-25-46-40(29-35)37-18-10-12-20-45(37)54(46)48-31-44(32-13-5-3-6-14-32)52-50(53-48)33-15-7-4-8-16-33;1-2-11-30(12-3-1)44-38-21-23-41-25-36(38)33-14-6-7-15-34(33)37-26-42-40-35(39(37)44)22-24-43(40)29-19-17-28(18-20-29)32-16-8-10-27-9-4-5-13-31(27)32;1-23-24(2)41(37-39-35(25-13-5-3-6-14-25)38-36(40-37)26-15-7-4-8-16-26)30-22-21-28-27-17-9-11-19-31(27)42-32-20-12-10-18-29(32)34(28)33(23)30;1-4-13-32-26(10-1)28-18-20-38-23-35(28)40(32)25-9-7-8-24(22-25)39-33-14-5-2-11-27(33)29-16-17-36-31(19-21-41-36)37(29)30-12-3-6-15-34(30)39/h3-31H,1-2H3;1-26H;3-22H,1-2H3;1-23H.

What are the key properties of 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene?

3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene has a molecular weight of 2352.86 g/mol, XLogP of 43.37, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8,8-dimethyl-19-oxapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaen-12-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole;19-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18-dimethyl-8-oxa-19-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene;19-(4-naphthalen-1-ylphenyl)-14-phenyl-10,14,19,21-tetrazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8(13),9,11,15,17,20-decaene;8-(3-pyrido[3,4-b]indol-9-ylphenyl)-19-thia-8-azapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9,11,13,16(20),17,21-decaene is sourced from PubChem (CID 157197099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).