2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole

C51H30N2 — CID 123166429

About 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole

2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole (PubChem CID 123166429) has the molecular formula C51H30N2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole.

Molecular Properties

• Compound Name: 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole
• PubChem CID: 123166429
• Molecular Formula: C51H30N2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.24
• IUPAC Name: 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole
• SMILES: [C-]#[N+]c1ccc2c3ccc(-c4ccc5cc(-c6cc7ccc8cc(-c9ccccc9)cc9ccc(c6)c7c89)ccc5c4)cc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C51H30N2/c1-52-44-21-23-47-46-22-20-37(30-48(46)53(49(47)31-44)45-10-6-3-7-11-45)35-13-12-34-25-36(15-14-33(34)24-35)43-28-40-18-16-38-26-42(32-8-4-2-5-9-32)27-39-17-19-41(29-43)51(40)50(38)39/h2-31H
• InChIKey: LGHWGMJCJPUWKO-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 9.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole?

The IUPAC name of 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole (CID 123166429) is 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole.

What is the SMILES notation for 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole?

The canonical SMILES for 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole is [C-]#[N+]c1ccc2c3ccc(-c4ccc5cc(-c6cc7ccc8cc(-c9ccccc9)cc9ccc(c6)c7c89)ccc5c4)cc3n(-c3ccccc3)c2c1.

What is the InChIKey of 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole?

The InChIKey is LGHWGMJCJPUWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2/c1-52-44-21-23-47-46-22-20-37(30-48(46)53(49(47)31-44)45-10-6-3-7-11-45)35-13-12-34-25-36(15-14-33(34)24-35)43-28-40-18-16-38-26-42(32-8-4-2-5-9-32)27-39-17-19-41(29-43)51(40)50(38)39/h2-31H.

What are the key properties of 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole?

2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole has a molecular weight of 670.82 g/mol, XLogP of 14.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole is sourced from PubChem (CID 123166429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).