5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile

C52H30N4O2 — CID 168824359

About 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile

5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile (PubChem CID 168824359) has the molecular formula C52H30N4O2 and a molecular weight of 742.84 g/mol. Its IUPAC name is 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile
• PubChem CID: 168824359
• Molecular Formula: C52H30N4O2
• Molecular Weight: 742.84 g/mol
• Exact Mass: 742.24
• IUPAC Name: 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccc(C)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(C)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C52H30N4O2/c1-29-17-21-40-37(25-29)47-42(23-19-35-33-13-7-9-15-44(33)57-51(35)47)55(40)49-32(28-53)27-39(54-3)50(46(49)31-11-5-4-6-12-31)56-41-22-18-30(2)26-38(41)48-43(56)24-20-36-34-14-8-10-16-45(34)58-52(36)48/h4-27H,1-2H3
• InChIKey: WNIAXXSXTHAQDZ-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 64.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.84
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile?

The IUPAC name of 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile (CID 168824359) is 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile.

What is the SMILES notation for 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile?

The canonical SMILES for 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccc(C)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(C)cc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile?

The InChIKey is WNIAXXSXTHAQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O2/c1-29-17-21-40-37(25-29)47-42(23-19-35-33-13-7-9-15-44(33)57-51(35)47)55(40)49-32(28-53)27-39(54-3)50(46(49)31-11-5-4-6-12-31)56-41-22-18-30(2)26-38(41)48-43(56)24-20-36-34-14-8-10-16-45(34)58-52(36)48/h4-27H,1-2H3.

What are the key properties of 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile?

5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile has a molecular weight of 742.84 g/mol, XLogP of 14.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile is sourced from PubChem (CID 168824359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).