4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline

C54H40N2S — CID 170131651

About 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline

4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline (PubChem CID 170131651) has the molecular formula C54H40N2S and a molecular weight of 749.00 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
• PubChem CID: 170131651
• Molecular Formula: C54H40N2S
• Molecular Weight: 749.00 g/mol
• Exact Mass: 748.29
• IUPAC Name: 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
• SMILES: C1=CCCC(c2ccc(N(c3ccc(-c4ccccc4)cc3)C3C=CC(c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)=CC3)cc2)=C1
• InChI: InChI=1S/C54H40N2S/c1-3-11-37(12-4-1)39-19-26-43(27-20-39)55(44-28-21-40(22-29-44)38-13-5-2-6-14-38)45-30-23-41(24-31-45)42-25-33-52-49(35-42)47-15-7-9-17-51(47)56(52)46-32-34-54-50(36-46)48-16-8-10-18-53(48)57-54/h1-5,7-13,15-30,32-36,45H,6,14,31H2
• InChIKey: VLALZLHTQDIDIA-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.00
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline (CID 170131651) is 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline is C1=CCCC(c2ccc(N(c3ccc(-c4ccccc4)cc3)C3C=CC(c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)=CC3)cc2)=C1.

What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline?

The InChIKey is VLALZLHTQDIDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2S/c1-3-11-37(12-4-1)39-19-26-43(27-20-39)55(44-28-21-40(22-29-44)38-13-5-2-6-14-38)45-30-23-41(24-31-45)42-25-33-52-49(35-42)47-15-7-9-17-51(47)56(52)46-32-34-54-50(36-46)48-16-8-10-18-53(48)57-54/h1-5,7-13,15-30,32-36,45H,6,14,31H2.

What are the key properties of 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline?

4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline has a molecular weight of 749.00 g/mol, XLogP of 15.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170131651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).