9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile

C45H27N5 — CID 155086331

About 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile

9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 155086331) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155086331
• Molecular Formula: C45H27N5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1cc(C2=CC(c3ccccc3-n3c4ccccc4c4cc(C#N)ccc43)CC=C2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C45H27N5/c46-26-29-16-18-44-39(22-29)37-11-2-5-14-42(37)49(44)35-21-31(28-48)20-34(25-35)32-8-7-9-33(24-32)36-10-1-4-13-41(36)50-43-15-6-3-12-38(43)40-23-30(27-47)17-19-45(40)50/h1-8,10-25,33H,9H2
• InChIKey: MZWZKESFAWBWQD-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile (CID 155086331) is 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile is N#Cc1cc(C2=CC(c3ccccc3-n3c4ccccc4c4cc(C#N)ccc43)CC=C2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile?

The InChIKey is MZWZKESFAWBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-26-29-16-18-44-39(22-29)37-11-2-5-14-42(37)49(44)35-21-31(28-48)20-34(25-35)32-8-7-9-33(24-32)36-10-1-4-13-41(36)50-43-15-6-3-12-38(43)40-23-30(27-47)17-19-45(40)50/h1-8,10-25,33H,9H2.

What are the key properties of 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile?

9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155086331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).