4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline

C47H34N4 — CID 145117344

About 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline

4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline (PubChem CID 145117344) has the molecular formula C47H34N4 and a molecular weight of 654.82 g/mol. Its IUPAC name is 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline.

Molecular Properties

• Compound Name: 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline
• PubChem CID: 145117344
• Molecular Formula: C47H34N4
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.28
• IUPAC Name: 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline
• SMILES: Nc1ccc(-c2cnc3ccccc3c2)cc1.[H]/N=C1\C=CC(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)=C\C1=N/[H]
• InChI: InChI=1S/C32H22N2.C15H12N2/c33-29-18-16-24(20-30(29)34)23-15-17-27-28(19-23)32(22-11-5-2-6-12-22)26-14-8-7-13-25(26)31(27)21-9-3-1-4-10-21;16-14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)17-10-13/h1-20,33-34H;1-10H,16H2/b33-29+,34-30+
• InChIKey: BGERAYRVSKHDRW-BTVRLDFPSA-N
• XLogP: 11.80
• TPSA: 86.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline?

The IUPAC name of 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline (CID 145117344) is 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline.

What is the SMILES notation for 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline?

The canonical SMILES for 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline is Nc1ccc(-c2cnc3ccccc3c2)cc1.[H]/N=C1\C=CC(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)=C\C1=N/[H].

What is the InChIKey of 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline?

The InChIKey is BGERAYRVSKHDRW-BTVRLDFPSA-N. The full InChI is InChI=1S/C32H22N2.C15H12N2/c33-29-18-16-24(20-30(29)34)23-15-17-27-28(19-23)32(22-11-5-2-6-12-22)26-14-8-7-13-25(26)31(27)21-9-3-1-4-10-21;16-14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)17-10-13/h1-20,33-34H;1-10H,16H2/b33-29+,34-30+;.

What are the key properties of 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline?

4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline has a molecular weight of 654.82 g/mol, XLogP of 11.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-quinolin-3-ylaniline is sourced from PubChem (CID 145117344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).