3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile

C65H40N6 — CID 156680284

About 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile

3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile (PubChem CID 156680284) has the molecular formula C65H40N6 and a molecular weight of 905.08 g/mol. Its IUPAC name is 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
• PubChem CID: 156680284
• Molecular Formula: C65H40N6
• Molecular Weight: 905.08 g/mol
• Exact Mass: 904.33
• IUPAC Name: 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C65H40N6/c1-65(2)49-28-12-4-20-39(49)46-36-37-57-58(59(46)65)47-27-11-19-35-56(47)71(57)61-48(38-66)60(67-3)62(68-50-29-13-5-21-40(50)41-22-6-14-30-51(41)68)64(70-54-33-17-9-25-44(54)45-26-10-18-34-55(45)70)63(61)69-52-31-15-7-23-42(52)43-24-8-16-32-53(43)69/h4-37H,1-2H3
• InChIKey: VLLRTIKURWWLEJ-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.08
LogP ≤ 5	16.80
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 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile?

The IUPAC name of 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile (CID 156680284) is 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile.

What is the SMILES notation for 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile?

The canonical SMILES for 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile?

The InChIKey is VLLRTIKURWWLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N6/c1-65(2)49-28-12-4-20-39(49)46-36-37-57-58(59(46)65)47-27-11-19-35-56(47)71(57)61-48(38-66)60(67-3)62(68-50-29-13-5-21-40(50)41-22-6-14-30-51(41)68)64(70-54-33-17-9-25-44(54)45-26-10-18-34-55(45)70)63(61)69-52-31-15-7-23-42(52)43-24-8-16-32-53(43)69/h4-37H,1-2H3.

What are the key properties of 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile?

3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile has a molecular weight of 905.08 g/mol, XLogP of 16.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile is sourced from PubChem (CID 156680284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).