5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile

C50H29N5 — CID 140793795

About 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile

5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile (PubChem CID 140793795) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile
• PubChem CID: 140793795
• Molecular Formula: C50H29N5
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.24
• IUPAC Name: 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c(C#N)c1
• InChI: InChI=1S/C50H29N5/c1-52-33-26-27-35(32(28-33)31-51)42-29-34(53-43-20-8-2-14-36(43)37-15-3-9-21-44(37)53)30-49(54-45-22-10-4-16-38(45)39-17-5-11-23-46(39)54)50(42)55-47-24-12-6-18-40(47)41-19-7-13-25-48(41)55/h2-30H
• InChIKey: IIEKFOMNIZYWFY-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 42.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	13.07
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 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile?

The IUPAC name of 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile (CID 140793795) is 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile.

What is the SMILES notation for 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile?

The canonical SMILES for 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c(C#N)c1.

What is the InChIKey of 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile?

The InChIKey is IIEKFOMNIZYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-52-33-26-27-35(32(28-33)31-51)42-29-34(53-43-20-8-2-14-36(43)37-15-3-9-21-44(37)53)30-49(54-45-22-10-4-16-38(45)39-17-5-11-23-46(39)54)50(42)55-47-24-12-6-18-40(47)41-19-7-13-25-48(41)55/h2-30H.

What are the key properties of 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile?

5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile has a molecular weight of 699.82 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 140793795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).