N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline

C47H37N5 — CID 163675386

About N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline

N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline (PubChem CID 163675386) has the molecular formula C47H37N5 and a molecular weight of 671.85 g/mol. Its IUPAC name is N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline.

Molecular Properties

• Compound Name: N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline
• PubChem CID: 163675386
• Molecular Formula: C47H37N5
• Molecular Weight: 671.85 g/mol
• Exact Mass: 671.30
• IUPAC Name: N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline
• SMILES: [H]/N=C1\C=C(c2ccc(-c3ccccc3)cc2)CC(C)(c2ccc(-c3ccccc3)cc2)C1=NNc1ccc(-c2cccc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C47H37N5/c1-47(40-26-22-36(23-27-40)34-13-6-3-7-14-34)32-39(37-20-18-35(19-21-37)33-11-4-2-5-12-33)31-42(48)46(47)52-51-41-28-24-38(25-29-41)43-16-10-17-45(50-43)44-15-8-9-30-49-44/h2-31,48,51H,32H2,1H3/b48-42+,52-46?
• InChIKey: JGFNISXOAFWWRR-DUSMJYLUSA-N
• XLogP: 11.38
• TPSA: 74.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.85
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline?

The IUPAC name of N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline (CID 163675386) is N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline.

What is the SMILES notation for N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline?

The canonical SMILES for N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline is [H]/N=C1\C=C(c2ccc(-c3ccccc3)cc2)CC(C)(c2ccc(-c3ccccc3)cc2)C1=NNc1ccc(-c2cccc(-c3ccccn3)n2)cc1.

What is the InChIKey of N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline?

The InChIKey is JGFNISXOAFWWRR-DUSMJYLUSA-N. The full InChI is InChI=1S/C47H37N5/c1-47(40-26-22-36(23-27-40)34-13-6-3-7-14-34)32-39(37-20-18-35(19-21-37)33-11-4-2-5-12-33)31-42(48)46(47)52-51-41-28-24-38(25-29-41)43-16-10-17-45(50-43)44-15-8-9-30-49-44/h2-31,48,51H,32H2,1H3/b48-42+,52-46?.

What are the key properties of N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline?

N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline has a molecular weight of 671.85 g/mol, XLogP of 11.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline is sourced from PubChem (CID 163675386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).