2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile

C72H44N6O2 — CID 156680198

About 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile

2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile (PubChem CID 156680198) has the molecular formula C72H44N6O2 and a molecular weight of 1025.18 g/mol. Its IUPAC name is 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
• PubChem CID: 156680198
• Molecular Formula: C72H44N6O2
• Molecular Weight: 1025.18 g/mol
• Exact Mass: 1024.35
• IUPAC Name: 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C72H44N6O2/c1-39-22-28-56-49(34-39)50-35-40(2)23-29-57(50)75(56)68-53(38-73)67(77-54-18-10-6-16-47(54)64-60(77)32-26-45-43-14-8-12-20-62(43)79-71(45)64)66(74-5)69(76-58-30-24-41(3)36-51(58)52-37-42(4)25-31-59(52)76)70(68)78-55-19-11-7-17-48(55)65-61(78)33-27-46-44-15-9-13-21-63(44)80-72(46)65/h6-37H,1-4H3
• InChIKey: OIVVPZYDWHQNPI-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 74.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.18
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile?

The IUPAC name of 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile (CID 156680198) is 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile.

What is the SMILES notation for 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile?

The canonical SMILES for 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile?

The InChIKey is OIVVPZYDWHQNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N6O2/c1-39-22-28-56-49(34-39)50-35-40(2)23-29-57(50)75(56)68-53(38-73)67(77-54-18-10-6-16-47(54)64-60(77)32-26-45-43-14-8-12-20-62(43)79-71(45)64)66(74-5)69(76-58-30-24-41(3)36-51(58)52-37-42(4)25-31-59(52)76)70(68)78-55-19-11-7-17-48(55)65-61(78)33-27-46-44-15-9-13-21-63(44)80-72(46)65/h6-37H,1-4H3.

What are the key properties of 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile?

2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile has a molecular weight of 1025.18 g/mol, XLogP of 19.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 156680198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).