2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile

C49H22F5N3O2 — CID 148760237

About 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile

2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile (PubChem CID 148760237) has the molecular formula C49H22F5N3O2 and a molecular weight of 779.72 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
• PubChem CID: 148760237
• Molecular Formula: C49H22F5N3O2
• Molecular Weight: 779.72 g/mol
• Exact Mass: 779.16
• IUPAC Name: 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
• InChI: InChI=1S/C49H22F5N3O2/c50-43-40(44(51)46(53)47(54)45(43)52)24-21-34(56-32-13-5-1-9-25(32)27-17-19-38-41(48(27)56)29-11-3-7-15-36(29)58-38)31(23-55)35(22-24)57-33-14-6-2-10-26(33)28-18-20-39-42(49(28)57)30-12-4-8-16-37(30)59-39/h1-22H
• InChIKey: OGKHSRFTZQEDQK-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 59.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.72
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

The IUPAC name of 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile (CID 148760237) is 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

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

The canonical SMILES for 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.

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

The InChIKey is OGKHSRFTZQEDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H22F5N3O2/c50-43-40(44(51)46(53)47(54)45(43)52)24-21-34(56-32-13-5-1-9-25(32)27-17-19-38-41(48(27)56)29-11-3-7-15-36(29)58-38)31(23-55)35(22-24)57-33-14-6-2-10-26(33)28-18-20-39-42(49(28)57)30-12-4-8-16-37(30)59-39/h1-22H.

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

2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile has a molecular weight of 779.72 g/mol, XLogP of 13.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile is sourced from PubChem (CID 148760237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).