2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile

C72H42N4 — CID 154596862

About 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile

2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile (PubChem CID 154596862) has the molecular formula C72H42N4 and a molecular weight of 963.16 g/mol. Its IUPAC name is 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 154596862
• Molecular Formula: C72H42N4
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.34
• IUPAC Name: 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-c2ccc3c(ccc4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c(C#N)c(-c2ccccc2)c1-c1ccc2c(ccc3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
• InChI: InChI=1S/C72H42N4/c1-74-72-70(46-18-6-3-7-19-46)69(51-32-36-55-47(40-51)28-30-49-42-53(34-38-57(49)55)75-64-24-12-8-20-59(64)60-21-9-13-25-65(60)75)63(44-73)68(45-16-4-2-5-17-45)71(72)52-33-37-56-48(41-52)29-31-50-43-54(35-39-58(50)56)76-66-26-14-10-22-61(66)62-23-11-15-27-67(62)76/h2-43H
• InChIKey: YBXCDAIDAJSGTJ-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile (CID 154596862) is 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-c2ccc3c(ccc4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c(C#N)c(-c2ccccc2)c1-c1ccc2c(ccc3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.

What is the InChIKey of 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is YBXCDAIDAJSGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N4/c1-74-72-70(46-18-6-3-7-19-46)69(51-32-36-55-47(40-51)28-30-49-42-53(34-38-57(49)55)75-64-24-12-8-20-59(64)60-21-9-13-25-65(60)75)63(44-73)68(45-16-4-2-5-17-45)71(72)52-33-37-56-48(41-52)29-31-50-43-54(35-39-58(50)56)76-66-26-14-10-22-61(66)62-23-11-15-27-67(62)76/h2-43H.

What are the key properties of 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile?

2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 963.16 g/mol, XLogP of 19.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 154596862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).