6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C62H38N4O2 — CID 140745717

About 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 140745717) has the molecular formula C62H38N4O2 and a molecular weight of 871.01 g/mol. Its IUPAC name is 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

• Compound Name: 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
• PubChem CID: 140745717
• Molecular Formula: C62H38N4O2
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.30
• IUPAC Name: 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
• SMILES: [C-]#[N+]c1c2c(c(-n3c4ccc(-c5ccccc5)cc4c4c5oc6ccccc6c5ccc43)c(C#N)c1-n1c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc31)C1CCC2CC1
• InChI: InChI=1S/C62H38N4O2/c1-64-58-54-37-20-22-38(23-21-37)55(54)59(65-48-28-24-39(35-12-4-2-5-13-35)32-45(48)56-50(65)30-26-43-41-16-8-10-18-52(41)67-61(43)56)47(34-63)60(58)66-49-29-25-40(36-14-6-3-7-15-36)33-46(49)57-51(66)31-27-44-42-17-9-11-19-53(42)68-62(44)57/h2-19,24-33,37-38H,20-23H2
• InChIKey: BZIVGTGWZVSWJM-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 64.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	17.19
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 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?

The IUPAC name of 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 140745717) is 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

What is the SMILES notation for 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?

The canonical SMILES for 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is [C-]#[N+]c1c2c(c(-n3c4ccc(-c5ccccc5)cc4c4c5oc6ccccc6c5ccc43)c(C#N)c1-n1c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc31)C1CCC2CC1.

What is the InChIKey of 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?

The InChIKey is BZIVGTGWZVSWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4O2/c1-64-58-54-37-20-22-38(23-21-37)55(54)59(65-48-28-24-39(35-12-4-2-5-13-35)32-45(48)56-50(65)30-26-43-41-16-8-10-18-52(41)67-61(43)56)47(34-63)60(58)66-49-29-25-40(36-14-6-3-7-15-36)33-46(49)57-51(66)31-27-44-42-17-9-11-19-53(42)68-62(44)57/h2-19,24-33,37-38H,20-23H2.

What are the key properties of 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?

6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 871.01 g/mol, XLogP of 17.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 140745717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).