9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole

C86H57N7 — CID 137369176

About 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole

9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole (PubChem CID 137369176) has the molecular formula C86H57N7 and a molecular weight of 1188.45 g/mol. Its IUPAC name is 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole
• PubChem CID: 137369176
• Molecular Formula: C86H57N7
• Molecular Weight: 1188.45 g/mol
• Exact Mass: 1187.47
• IUPAC Name: 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole
• SMILES: Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C86H57N7/c1-56-41-45-82-70(47-56)68-39-23-24-40-80(68)93(82)84-72(85-88-76(60-31-15-5-16-32-60)54-77(89-85)61-33-17-6-18-34-61)52-67(53-73(84)86-90-78(62-35-19-7-20-36-62)55-79(91-86)63-37-21-8-22-38-63)92-81-46-43-64(57-25-9-2-10-26-57)48-71(81)69-44-42-65(51-83(69)92)66-49-74(58-27-11-3-12-28-58)87-75(50-66)59-29-13-4-14-30-59/h2-55H,1H3
• InChIKey: AIHPODKZJWLLES-UHFFFAOYSA-N
• XLogP: 21.83
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1188.45
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole?

The IUPAC name of 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole (CID 137369176) is 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole.

What is the SMILES notation for 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole?

The canonical SMILES for 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole is Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.

What is the InChIKey of 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole?

The InChIKey is AIHPODKZJWLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H57N7/c1-56-41-45-82-70(47-56)68-39-23-24-40-80(68)93(82)84-72(85-88-76(60-31-15-5-16-32-60)54-77(89-85)61-33-17-6-18-34-61)52-67(53-73(84)86-90-78(62-35-19-7-20-36-62)55-79(91-86)63-37-21-8-22-38-63)92-81-46-43-64(57-25-9-2-10-26-57)48-71(81)69-44-42-65(51-83(69)92)66-49-74(58-27-11-3-12-28-58)87-75(50-66)59-29-13-4-14-30-59/h2-55H,1H3.

What are the key properties of 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole?

9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole has a molecular weight of 1188.45 g/mol, XLogP of 21.83, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]-2-(2,6-diphenyl-4-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 137369176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).