4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile

C49H36N2 — CID 118632509

About 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile

4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 118632509) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile
• PubChem CID: 118632509
• Molecular Formula: C49H36N2
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.29
• IUPAC Name: 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile
• SMILES: N#CC1=CC=C(C2=CC=C(n3c4ccc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5ccc(-c6ccccc6)cc5)ccc43)CC2)CC1
• InChI: InChI=1S/C49H36N2/c50-33-34-11-13-37(14-12-34)40-23-27-45(28-24-40)51-48-29-25-43(41-19-15-38(16-20-41)35-7-3-1-4-8-35)31-46(48)47-32-44(26-30-49(47)51)42-21-17-39(18-22-42)36-9-5-2-6-10-36/h1-11,13,15-23,25-27,29-32H,12,14,24,28H2
• InChIKey: SHUSWRPOYAFCFB-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile?

The IUPAC name of 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile (CID 118632509) is 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile.

What is the SMILES notation for 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile?

The canonical SMILES for 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(C2=CC=C(n3c4ccc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5ccc(-c6ccccc6)cc5)ccc43)CC2)CC1.

What is the InChIKey of 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile?

The InChIKey is SHUSWRPOYAFCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2/c50-33-34-11-13-37(14-12-34)40-23-27-45(28-24-40)51-48-29-25-43(41-19-15-38(16-20-41)35-7-3-1-4-8-35)31-46(48)47-32-44(26-30-49(47)51)42-21-17-39(18-22-42)36-9-5-2-6-10-36/h1-11,13,15-23,25-27,29-32H,12,14,24,28H2.

What are the key properties of 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile?

4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 652.84 g/mol, XLogP of 13.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 118632509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).