6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen

C48H35BrN6 — CID 157065813

About 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen

6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen (PubChem CID 157065813) has the molecular formula C48H35BrN6 and a molecular weight of 775.75 g/mol. Its IUPAC name is 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen.

Molecular Properties

• Compound Name: 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen
• PubChem CID: 157065813
• Molecular Formula: C48H35BrN6
• Molecular Weight: 775.75 g/mol
• Exact Mass: 774.21
• IUPAC Name: 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen
• SMILES: N#Cc1ccc(Br)nc1.[C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)cc2)nc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C42H26N4.C6H3BrN2.3H2/c1-43-31-19-23-38(44-27-31)28-15-20-33(21-16-28)46-39-13-7-5-11-34(39)36-22-17-30(26-42(36)46)29-18-24-41-37(25-29)35-12-6-8-14-40(35)45(41)32-9-3-2-4-10-32;7-6-2-1-5(3-8)4-9-6;;;/h2-27H;1-2,4H;3*1H
• InChIKey: ABVZPMQWAROYGY-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 63.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.75
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen?

The IUPAC name of 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen (CID 157065813) is 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen.

What is the SMILES notation for 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen?

The canonical SMILES for 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen is N#Cc1ccc(Br)nc1.[C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)cc2)nc1.[H][H].[H][H].[H][H].

What is the InChIKey of 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen?

The InChIKey is ABVZPMQWAROYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4.C6H3BrN2.3H2/c1-43-31-19-23-38(44-27-31)28-15-20-33(21-16-28)46-39-13-7-5-11-34(39)36-22-17-30(26-42(36)46)29-18-24-41-37(25-29)35-12-6-8-14-40(35)45(41)32-9-3-2-4-10-32;7-6-2-1-5(3-8)4-9-6;;;/h2-27H;1-2,4H;3*1H.

What are the key properties of 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen?

6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen has a molecular weight of 775.75 g/mol, XLogP of 13.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen is sourced from PubChem (CID 157065813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).