8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C178H127N23 — CID 160536422

About 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 160536422) has the molecular formula C178H127N23 and a molecular weight of 2588.13 g/mol. Its IUPAC name is 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 160536422
• Molecular Formula: C178H127N23
• Molecular Weight: 2588.13 g/mol
• Exact Mass: 2586.06
• IUPAC Name: 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-n2c3cccnc3c3ncccc32)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2cccnc2c2ncccc21.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)nc2c2nc(C)ccc21.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2cccnc2c2ncccc21
• InChI: InChI=1S/C62H47N7.C60H43N7.C56H37N9/c1-36-17-23-51-45(29-36)46-30-37(2)18-24-52(46)67(51)57-33-44(50-35-49(42-13-9-7-10-14-42)65-62(66-50)43-15-11-8-12-16-43)34-58(68-53-25-19-38(3)31-47(53)48-32-39(4)20-26-54(48)68)61(57)69-55-27-21-40(5)63-59(55)60-56(69)28-22-41(6)64-60;1-36-19-23-49-43(29-36)44-30-37(2)20-24-50(44)65(49)55-33-42(48-35-47(40-13-7-5-8-14-40)63-60(64-48)41-15-9-6-10-16-41)34-56(59(55)67-53-17-11-27-61-57(53)58-54(67)18-12-28-62-58)66-51-25-21-38(3)31-45(51)46-32-39(4)22-26-52(46)66;1-34-21-23-43-39(29-34)40-30-35(2)22-24-44(40)65(43)55-49(63-45-17-9-25-57-51(45)52-46(63)18-10-26-58-52)31-38(32-50(55)64-47-19-11-27-59-53(47)54-48(64)20-12-28-60-54)42-33-41(36-13-5-3-6-14-36)61-56(62-42)37-15-7-4-8-16-37/h7-35H,1-6H3;5-35H,1-4H3;3-33H,1-2H3
• InChIKey: QWFIFTIRCWNRLI-UHFFFAOYSA-N
• XLogP: 43.17
• TPSA: 224.83 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2588.13
LogP ≤ 5	43.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 160536422) is 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-n2c3cccnc3c3ncccc32)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2cccnc2c2ncccc21.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)nc2c2nc(C)ccc21.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2cccnc2c2ncccc21.

What is the InChIKey of 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is QWFIFTIRCWNRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47N7.C60H43N7.C56H37N9/c1-36-17-23-51-45(29-36)46-30-37(2)18-24-52(46)67(51)57-33-44(50-35-49(42-13-9-7-10-14-42)65-62(66-50)43-15-11-8-12-16-43)34-58(68-53-25-19-38(3)31-47(53)48-32-39(4)20-26-54(48)68)61(57)69-55-27-21-40(5)63-59(55)60-56(69)28-22-41(6)64-60;1-36-19-23-49-43(29-36)44-30-37(2)20-24-50(44)65(49)55-33-42(48-35-47(40-13-7-5-8-14-40)63-60(64-48)41-15-9-6-10-16-41)34-56(59(55)67-53-17-11-27-61-57(53)58-54(67)18-12-28-62-58)66-51-25-21-38(3)31-45(51)46-32-39(4)22-26-52(46)66;1-34-21-23-43-39(29-34)40-30-35(2)22-24-44(40)65(43)55-49(63-45-17-9-25-57-51(45)52-46(63)18-10-26-58-52)31-38(32-50(55)64-47-19-11-27-59-53(47)54-48(64)20-12-28-60-54)42-33-41(36-13-5-3-6-14-36)61-56(62-42)37-15-7-4-8-16-37/h7-35H,1-6H3;5-35H,1-4H3;3-33H,1-2H3.

What are the key properties of 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 2588.13 g/mol, XLogP of 43.17, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,12-dimethyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2,6-bis(3,6-dimethylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[2-(3,6-dimethylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 160536422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).