9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole

C68H57N5 — CID 159662334

About 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole

9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole (PubChem CID 159662334) has the molecular formula C68H57N5 and a molecular weight of 944.24 g/mol. Its IUPAC name is 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole
• PubChem CID: 159662334
• Molecular Formula: C68H57N5
• Molecular Weight: 944.24 g/mol
• Exact Mass: 943.46
• IUPAC Name: 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole
• SMILES: Cc1cc(C)nc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c(-n3c4c(C)c(C)c(C)c(C)c4c4c(C)c(C)c(C)c(C)c43)c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)n1
• InChI: InChI=1S/C68H57N5/c1-38-33-39(2)70-68(69-38)50-36-57(48-21-19-23-51(34-48)71-59-29-15-11-25-53(59)54-26-12-16-30-60(54)71)67(73-65-46(9)42(5)40(3)44(7)63(65)64-45(8)41(4)43(6)47(10)66(64)73)58(37-50)49-22-20-24-52(35-49)72-61-31-17-13-27-55(61)56-28-14-18-32-62(56)72/h11-37H,1-10H3
• InChIKey: HPNQHWPFJSPPGX-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.24
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole?

The IUPAC name of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole (CID 159662334) is 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole.

What is the SMILES notation for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole?

The canonical SMILES for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole is Cc1cc(C)nc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c(-n3c4c(C)c(C)c(C)c(C)c4c4c(C)c(C)c(C)c(C)c43)c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)n1.

What is the InChIKey of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole?

The InChIKey is HPNQHWPFJSPPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57N5/c1-38-33-39(2)70-68(69-38)50-36-57(48-21-19-23-51(34-48)71-59-29-15-11-25-53(59)54-26-12-16-30-60(54)71)67(73-65-46(9)42(5)40(3)44(7)63(65)64-45(8)41(4)43(6)47(10)66(64)73)58(37-50)49-22-20-24-52(35-49)72-61-31-17-13-27-55(61)56-28-14-18-32-62(56)72/h11-37H,1-10H3.

What are the key properties of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole?

9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole has a molecular weight of 944.24 g/mol, XLogP of 17.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole is sourced from PubChem (CID 159662334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).