3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole

C66H45N5 — CID 126730006

About 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole

3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole (PubChem CID 126730006) has the molecular formula C66H45N5 and a molecular weight of 908.12 g/mol. Its IUPAC name is 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
• PubChem CID: 126730006
• Molecular Formula: C66H45N5
• Molecular Weight: 908.12 g/mol
• Exact Mass: 907.37
• IUPAC Name: 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C66H45N5/c1-42-21-33-62-54(37-42)55-38-43(2)22-34-63(55)71(62)51-32-36-65-57(40-51)56-39-50(70-60-19-11-9-17-52(60)53-18-10-12-20-61(53)70)31-35-64(56)69(65)49-29-27-45(28-30-49)44-23-25-47(26-24-44)59-41-58(46-13-5-3-6-14-46)67-66(68-59)48-15-7-4-8-16-48/h3-41H,1-2H3
• InChIKey: VACANPZKTJKDMC-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.12
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole?

The IUPAC name of 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole (CID 126730006) is 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole.

What is the SMILES notation for 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole?

The canonical SMILES for 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole?

The InChIKey is VACANPZKTJKDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N5/c1-42-21-33-62-54(37-42)55-38-43(2)22-34-63(55)71(62)51-32-36-65-57(40-51)56-39-50(70-60-19-11-9-17-52(60)53-18-10-12-20-61(53)70)31-35-64(56)69(65)49-29-27-45(28-30-49)44-23-25-47(26-24-44)59-41-58(46-13-5-3-6-14-46)67-66(68-59)48-15-7-4-8-16-48/h3-41H,1-2H3.

What are the key properties of 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole?

3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole has a molecular weight of 908.12 g/mol, XLogP of 17.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 126730006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).