4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine

C31H24N2 — CID 134321263

About 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine

4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 134321263) has the molecular formula C31H24N2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

• Compound Name: 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine
• PubChem CID: 134321263
• Molecular Formula: C31H24N2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.19
• IUPAC Name: 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine
• SMILES: [H]/N=C1/C=C(c2c3c(c(-c4ccc5ccccc5c4)c4ccccc24)C(C)CC=C3)C=C/C1=N\[H]
• InChI: InChI=1S/C31H24N2/c1-19-7-6-12-26-29(19)31(22-14-13-20-8-2-3-9-21(20)17-22)25-11-5-4-10-24(25)30(26)23-15-16-27(32)28(33)18-23/h2-6,8-19,32-33H,7H2,1H3/b32-27+,33-28-
• InChIKey: UMKCATBOOYPQQT-QPNRKFHMSA-N
• XLogP: 8.17
• TPSA: 47.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', '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-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine?

The IUPAC name of 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine (CID 134321263) is 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine.

What is the SMILES notation for 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine?

The canonical SMILES for 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C=C(c2c3c(c(-c4ccc5ccccc5c4)c4ccccc24)C(C)CC=C3)C=C/C1=N\[H].

What is the InChIKey of 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine?

The InChIKey is UMKCATBOOYPQQT-QPNRKFHMSA-N. The full InChI is InChI=1S/C31H24N2/c1-19-7-6-12-26-29(19)31(22-14-13-20-8-2-3-9-21(20)17-22)25-11-5-4-10-24(25)30(26)23-15-16-27(32)28(33)18-23/h2-6,8-19,32-33H,7H2,1H3/b32-27+,33-28-.

What are the key properties of 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine?

4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 424.55 g/mol, XLogP of 8.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 134321263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).