5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole

C79H53N5 — CID 158364365

About 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole

5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole (PubChem CID 158364365) has the molecular formula C79H53N5 and a molecular weight of 1072.33 g/mol. Its IUPAC name is 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
• PubChem CID: 158364365
• Molecular Formula: C79H53N5
• Molecular Weight: 1072.33 g/mol
• Exact Mass: 1071.43
• IUPAC Name: 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
• SMILES: CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1c(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1cccc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C79H53N5/c1-79(2)66-37-15-9-31-57(66)62-43-44-74-75(76(62)79)63-36-14-20-42-73(63)84(74)77-64(52-27-21-29-55(45-52)82-69-38-16-10-32-58(69)59-33-11-17-39-70(59)82)47-54(78-80-67(50-23-5-3-6-24-50)49-68(81-78)51-25-7-4-8-26-51)48-65(77)53-28-22-30-56(46-53)83-71-40-18-12-34-60(71)61-35-13-19-41-72(61)83/h3-49H,1-2H3
• InChIKey: QKVNEJDZADKBJE-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.33
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole?

The IUPAC name of 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole (CID 158364365) is 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole.

What is the SMILES notation for 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole?

The canonical SMILES for 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1c(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1cccc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole?

The InChIKey is QKVNEJDZADKBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H53N5/c1-79(2)66-37-15-9-31-57(66)62-43-44-74-75(76(62)79)63-36-14-20-42-73(63)84(74)77-64(52-27-21-29-55(45-52)82-69-38-16-10-32-58(69)59-33-11-17-39-70(59)82)47-54(78-80-67(50-23-5-3-6-24-50)49-68(81-78)51-25-7-4-8-26-51)48-65(77)53-28-22-30-56(46-53)83-71-40-18-12-34-60(71)61-35-13-19-41-72(61)83/h3-49H,1-2H3.

What are the key properties of 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole?

5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole has a molecular weight of 1072.33 g/mol, XLogP of 20.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole is sourced from PubChem (CID 158364365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).