N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine

C57H49N3 — CID 126727389

About N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine

N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine (PubChem CID 126727389) has the molecular formula C57H49N3 and a molecular weight of 776.04 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine
• PubChem CID: 126727389
• Molecular Formula: C57H49N3
• Molecular Weight: 776.04 g/mol
• Exact Mass: 775.39
• IUPAC Name: N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine
• SMILES: Cc1ccc(N(C2=CC=C(c3ccccc3)C(C)C2)C2=CC=CC3C2c2ccccc2N3c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C57H49N3/c1-40-21-27-46(28-22-40)58(47-31-25-44(26-32-47)43-13-6-4-7-14-43)48-33-35-50(36-34-48)60-54-18-11-10-17-53(54)57-55(19-12-20-56(57)60)59(49-29-23-41(2)24-30-49)51-37-38-52(42(3)39-51)45-15-8-5-9-16-45/h4-38,42,56-57H,39H2,1-3H3
• InChIKey: FJYOUPRYQKUDQP-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.04
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine?

The IUPAC name of N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine (CID 126727389) is N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine.

What is the SMILES notation for N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine?

The canonical SMILES for N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine is Cc1ccc(N(C2=CC=C(c3ccccc3)C(C)C2)C2=CC=CC3C2c2ccccc2N3c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine?

The InChIKey is FJYOUPRYQKUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49N3/c1-40-21-27-46(28-22-40)58(47-31-25-44(26-32-47)43-13-6-4-7-14-43)48-33-35-50(36-34-48)60-54-18-11-10-17-53(54)57-55(19-12-20-56(57)60)59(49-29-23-41(2)24-30-49)51-37-38-52(42(3)39-51)45-15-8-5-9-16-45/h4-38,42,56-57H,39H2,1-3H3.

What are the key properties of N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine?

N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine has a molecular weight of 776.04 g/mol, XLogP of 15.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine is sourced from PubChem (CID 126727389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).