6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile

C55H46N4 — CID 140902238

About 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile

6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile (PubChem CID 140902238) has the molecular formula C55H46N4 and a molecular weight of 763.00 g/mol. Its IUPAC name is 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile
• PubChem CID: 140902238
• Molecular Formula: C55H46N4
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.37
• IUPAC Name: 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)c(C#N)cn2)c2[nH]c3c(-c4cc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cc(C(C)(C)C)cc3c2c1
• InChI: InChI=1S/C55H46N4/c1-54(2,3)42-28-45-46-29-43(55(4,5)6)31-48(53(46)59-52(45)47(30-42)50-32-44(41(33-56)34-57-50)37-21-14-9-15-22-37)51-27-40(36-19-12-8-13-20-36)26-49(58-51)39-24-16-23-38(25-39)35-17-10-7-11-18-35/h7-32,34,59H,1-6H3
• InChIKey: BOIATFKHMPTKQW-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.00
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile?

The IUPAC name of 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile (CID 140902238) is 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile?

The canonical SMILES for 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile is CC(C)(C)c1cc(-c2cc(-c3ccccc3)c(C#N)cn2)c2[nH]c3c(-c4cc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cc(C(C)(C)C)cc3c2c1.

What is the InChIKey of 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile?

The InChIKey is BOIATFKHMPTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4/c1-54(2,3)42-28-45-46-29-43(55(4,5)6)31-48(53(46)59-52(45)47(30-42)50-32-44(41(33-56)34-57-50)37-21-14-9-15-22-37)51-27-40(36-19-12-8-13-20-36)26-49(58-51)39-24-16-23-38(25-39)35-17-10-7-11-18-35/h7-32,34,59H,1-6H3.

What are the key properties of 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile?

6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile has a molecular weight of 763.00 g/mol, XLogP of 14.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 140902238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).