3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile

C43H25N5 — CID 163858969

About 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile

3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile (PubChem CID 163858969) has the molecular formula C43H25N5 and a molecular weight of 611.71 g/mol. Its IUPAC name is 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile
• PubChem CID: 163858969
• Molecular Formula: C43H25N5
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.21
• IUPAC Name: 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc(-c3ccccc3)cnc2C#N)ccc1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21
• InChI: InChI=1S/C43H25N5/c1-45-37-23-29(34-22-30(27-46-38(34)26-44)28-12-4-2-5-13-28)20-21-41(37)48-40-19-11-9-17-33(40)36-24-35-32-16-8-10-18-39(32)47(42(35)25-43(36)48)31-14-6-3-7-15-31/h2-25,27H
• InChIKey: DPIQUBVTGKLWJY-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 50.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile?

The IUPAC name of 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile (CID 163858969) is 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile.

What is the SMILES notation for 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile?

The canonical SMILES for 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2cc(-c3ccccc3)cnc2C#N)ccc1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21.

What is the InChIKey of 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile?

The InChIKey is DPIQUBVTGKLWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5/c1-45-37-23-29(34-22-30(27-46-38(34)26-44)28-12-4-2-5-13-28)20-21-41(37)48-40-19-11-9-17-33(40)36-24-35-32-16-8-10-18-39(32)47(42(35)25-43(36)48)31-14-6-3-7-15-31/h2-25,27H.

What are the key properties of 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile?

3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile has a molecular weight of 611.71 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile is sourced from PubChem (CID 163858969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).