2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile

C72H44N6O2 — CID 156680373

About 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile

2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile (PubChem CID 156680373) has the molecular formula C72H44N6O2 and a molecular weight of 1025.18 g/mol. Its IUPAC name is 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
• PubChem CID: 156680373
• Molecular Formula: C72H44N6O2
• Molecular Weight: 1025.18 g/mol
• Exact Mass: 1024.35
• IUPAC Name: 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
• InChI: InChI=1S/C72H44N6O2/c1-39-22-28-56-49(34-39)50-35-40(2)23-29-57(50)75(56)69-53(38-73)70(77-54-18-10-6-14-43(54)45-26-32-62-64(67(45)77)47-16-8-12-20-60(47)79-62)72(76-58-30-24-41(3)36-51(58)52-37-42(4)25-31-59(52)76)71(66(69)74-5)78-55-19-11-7-15-44(55)46-27-33-63-65(68(46)78)48-17-9-13-21-61(48)80-63/h6-37H,1-4H3
• InChIKey: NXUPXNWYXKNQOM-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 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile (CID 156680373) is 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile.

What is the SMILES notation for 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile?

The canonical SMILES for 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.

What is the InChIKey of 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile?

The InChIKey is NXUPXNWYXKNQOM-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)69-53(38-73)70(77-54-18-10-6-14-43(54)45-26-32-62-64(67(45)77)47-16-8-12-20-60(47)79-62)72(76-58-30-24-41(3)36-51(58)52-37-42(4)25-31-59(52)76)71(66(69)74-5)78-55-19-11-7-15-44(55)46-27-33-63-65(68(46)78)48-17-9-13-21-61(48)80-63/h6-37H,1-4H3.

What are the key properties of 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile?

2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-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 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 156680373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).