9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile

C45H30N4 — CID 146185716

About 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile

9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 146185716) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 146185716
• Molecular Formula: C45H30N4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.25
• IUPAC Name: 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
• SMILES: CC1CC=CC=C1n1c2ccccc2c2cccc(-c3cccc(-c4cccc5c6cc(C#N)ccc6n(-c6cccc(C#N)c6)c45)c3)c21
• InChI: InChI=1S/C45H30N4/c1-29-10-2-4-20-41(29)49-42-21-5-3-15-37(42)38-18-8-17-36(45(38)49)33-13-7-12-32(26-33)35-16-9-19-39-40-25-31(28-47)22-23-43(40)48(44(35)39)34-14-6-11-30(24-34)27-46/h2-9,11-26,29H,10H2,1H3
• InChIKey: XOGSKELSIPLBMW-UHFFFAOYSA-N
• XLogP: 11.41
• 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	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile (CID 146185716) is 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile is CC1CC=CC=C1n1c2ccccc2c2cccc(-c3cccc(-c4cccc5c6cc(C#N)ccc6n(-c6cccc(C#N)c6)c45)c3)c21.

What is the InChIKey of 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile?

The InChIKey is XOGSKELSIPLBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-29-10-2-4-20-41(29)49-42-21-5-3-15-37(42)38-18-8-17-36(45(38)49)33-13-7-12-32(26-33)35-16-9-19-39-40-25-31(28-47)22-23-43(40)48(44(35)39)34-14-6-11-30(24-34)27-46/h2-9,11-26,29H,10H2,1H3.

What are the key properties of 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile?

9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 626.76 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-cyanophenyl)-8-[3-[9-(6-methylcyclohexa-1,3-dien-1-yl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 146185716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).