4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine

C51H36N4 — CID 145117433

About 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine

4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine (PubChem CID 145117433) has the molecular formula C51H36N4 and a molecular weight of 704.88 g/mol. Its IUPAC name is 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine.

Molecular Properties

• Compound Name: 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine
• PubChem CID: 145117433
• Molecular Formula: C51H36N4
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.29
• IUPAC Name: 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine
• SMILES: Nc1ccc(-c2cncc3ccccc23)c2ccccc12.[H]/N=C1/C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=C/C1=N\[H]
• InChI: InChI=1S/C32H22N2.C19H14N2/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;20-19-10-9-16(15-7-3-4-8-17(15)19)18-12-21-11-13-5-1-2-6-14(13)18/h1-20,33-34H;1-12H,20H2/b33-29+,34-30-
• InChIKey: DSPVTIFKKQXSJV-RHFUCOHNSA-N
• XLogP: 12.96
• TPSA: 86.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	12.96
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-isoquinolin-4-ylnaphthalen-1-amine?

The IUPAC name of 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine (CID 145117433) is 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine.

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

The canonical SMILES for 4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine is Nc1ccc(-c2cncc3ccccc23)c2ccccc12.[H]/N=C1/C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=C/C1=N\[H].

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

The InChIKey is DSPVTIFKKQXSJV-RHFUCOHNSA-N. The full InChI is InChI=1S/C32H22N2.C19H14N2/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;20-19-10-9-16(15-7-3-4-8-17(15)19)18-12-21-11-13-5-1-2-6-14(13)18/h1-20,33-34H;1-12H,20H2/b33-29+,34-30-;.

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

4-(9,10-diphenylanthracen-2-yl)cyclohexa-3,5-diene-1,2-diimine;4-isoquinolin-4-ylnaphthalen-1-amine has a molecular weight of 704.88 g/mol, XLogP of 12.96, 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-isoquinolin-4-ylnaphthalen-1-amine is sourced from PubChem (CID 145117433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).