9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole

C86H60N6 — CID 142508353

About 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole

9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole (PubChem CID 142508353) has the molecular formula C86H60N6 and a molecular weight of 1177.47 g/mol. Its IUPAC name is 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole
• PubChem CID: 142508353
• Molecular Formula: C86H60N6
• Molecular Weight: 1177.47 g/mol
• Exact Mass: 1176.49
• IUPAC Name: 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccncc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C86H60N6/c1-53-25-33-74-66(45-53)67-46-54(2)26-34-75(67)89(74)83-82(61-41-43-87-44-42-61)84(90-76-37-29-62(57-17-9-5-10-18-57)49-70(76)71-50-63(30-38-77(71)90)58-19-11-6-12-20-58)85(91-78-35-27-55(3)47-68(78)69-48-56(4)28-36-79(69)91)88-86(83)92-80-39-31-64(59-21-13-7-14-22-59)51-72(80)73-52-65(32-40-81(73)92)60-23-15-8-16-24-60/h5-52H,1-4H3
• InChIKey: KVEGIRTZCAIOQY-UHFFFAOYSA-N
• XLogP: 22.43
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.47
LogP ≤ 5	22.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole (CID 142508353) is 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccncc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole?

The InChIKey is KVEGIRTZCAIOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H60N6/c1-53-25-33-74-66(45-53)67-46-54(2)26-34-75(67)89(74)83-82(61-41-43-87-44-42-61)84(90-76-37-29-62(57-17-9-5-10-18-57)49-70(76)71-50-63(30-38-77(71)90)58-19-11-6-12-20-58)85(91-78-35-27-55(3)47-68(78)69-48-56(4)28-36-79(69)91)88-86(83)92-80-39-31-64(59-21-13-7-14-22-59)51-72(80)73-52-65(32-40-81(73)92)60-23-15-8-16-24-60/h5-52H,1-4H3.

What are the key properties of 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole?

9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole has a molecular weight of 1177.47 g/mol, XLogP of 22.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,6-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 142508353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).