9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile

C45H30N4 — CID 167279994

About 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile

9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile (PubChem CID 167279994) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
• PubChem CID: 167279994
• Molecular Formula: C45H30N4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.25
• IUPAC Name: 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
• SMILES: N#Cc1cc(-n2c3c(c4ccccc42)C=CCCC3)ccc1-c1ccccc1-c1ccccc1-n1c2ccccc2c2cccc(C#N)c21
• InChI: InChI=1S/C45H30N4/c46-28-30-13-12-20-40-39-19-8-11-24-44(39)49(45(30)40)43-23-10-6-17-36(43)35-15-5-4-14-34(35)33-26-25-32(27-31(33)29-47)48-41-21-3-1-2-16-37(41)38-18-7-9-22-42(38)48/h2,4-20,22-27H,1,3,21H2
• InChIKey: XDQVFMZRRGOOSD-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile?

The IUPAC name of 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile (CID 167279994) is 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile.

What is the SMILES notation for 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile?

The canonical SMILES for 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile is N#Cc1cc(-n2c3c(c4ccccc42)C=CCCC3)ccc1-c1ccccc1-c1ccccc1-n1c2ccccc2c2cccc(C#N)c21.

What is the InChIKey of 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile?

The InChIKey is XDQVFMZRRGOOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c46-28-30-13-12-20-40-39-19-8-11-24-44(39)49(45(30)40)43-23-10-6-17-36(43)35-15-5-4-14-34(35)33-26-25-32(27-31(33)29-47)48-41-21-3-1-2-16-37(41)38-18-7-9-22-42(38)48/h2,4-20,22-27H,1,3,21H2.

What are the key properties of 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile?

9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile has a molecular weight of 626.76 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile is sourced from PubChem (CID 167279994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).