5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole

C96H68N8 — CID 154944257

About 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole

5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole (PubChem CID 154944257) has the molecular formula C96H68N8 and a molecular weight of 1333.66 g/mol. Its IUPAC name is 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole
• PubChem CID: 154944257
• Molecular Formula: C96H68N8
• Molecular Weight: 1333.66 g/mol
• Exact Mass: 1332.56
• IUPAC Name: 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2ccncc2)ccc1-c1cc(-n2c3ccccc3c3cc4ccccc4cc32)c(-c2ccc(-c3ccncc3)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)nc1-c1ccc(-c2ccncc2)cc1-n1c2ccc(C)cc2c2cc(C)ccc21
• InChI: InChI=1S/C96H68N8/c1-57-15-27-84-75(45-57)76-46-58(2)16-28-85(76)101(84)90-53-68(63-33-39-97-40-34-63)21-24-72(90)82-56-94(104-83-14-10-9-13-71(83)81-51-66-11-7-8-12-67(66)52-93(81)104)96(74-26-23-70(65-37-43-99-44-38-65)55-92(74)103-88-31-19-61(5)49-79(88)80-50-62(6)20-32-89(80)103)100-95(82)73-25-22-69(64-35-41-98-42-36-64)54-91(73)102-86-29-17-59(3)47-77(86)78-48-60(4)18-30-87(78)102/h7-56H,1-6H3
• InChIKey: XDJPCNVJDKLPPQ-UHFFFAOYSA-N
• XLogP: 24.66
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.66
LogP ≤ 5	24.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole?

The IUPAC name of 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole (CID 154944257) is 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole.

What is the SMILES notation for 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole?

The canonical SMILES for 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2ccncc2)ccc1-c1cc(-n2c3ccccc3c3cc4ccccc4cc32)c(-c2ccc(-c3ccncc3)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)nc1-c1ccc(-c2ccncc2)cc1-n1c2ccc(C)cc2c2cc(C)ccc21.

What is the InChIKey of 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole?

The InChIKey is XDJPCNVJDKLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H68N8/c1-57-15-27-84-75(45-57)76-46-58(2)16-28-85(76)101(84)90-53-68(63-33-39-97-40-34-63)21-24-72(90)82-56-94(104-83-14-10-9-13-71(83)81-51-66-11-7-8-12-67(66)52-93(81)104)96(74-26-23-70(65-37-43-99-44-38-65)55-92(74)103-88-31-19-61(5)49-79(88)80-50-62(6)20-32-89(80)103)100-95(82)73-25-22-69(64-35-41-98-42-36-64)54-91(73)102-86-29-17-59(3)47-77(86)78-48-60(4)18-30-87(78)102/h7-56H,1-6H3.

What are the key properties of 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole?

5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole has a molecular weight of 1333.66 g/mol, XLogP of 24.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5,6-tris[2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-pyridinyl]benzo[b]carbazole is sourced from PubChem (CID 154944257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).