(Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine

C60H48N4 — CID 145073369

About (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine

(Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine (PubChem CID 145073369) has the molecular formula C60H48N4 and a molecular weight of 825.07 g/mol. Its IUPAC name is (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine.

Molecular Properties

• Compound Name: (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine
• PubChem CID: 145073369
• Molecular Formula: C60H48N4
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.39
• IUPAC Name: (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine
• SMILES: C=N/C(=C\C(=N\Cc1ccccc1)c1cccc(-c2ccccc2)c1)c1ccc(C(C)(C)c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C60H48N4/c1-60(2,53-34-30-46(31-35-53)55(61-3)40-56(62-42-43-18-8-4-9-19-43)51-28-16-26-49(38-51)44-20-10-5-11-21-44)54-36-32-47(33-37-54)57-41-58(64-59(63-57)48-24-14-7-15-25-48)52-29-17-27-50(39-52)45-22-12-6-13-23-45/h4-41H,3,42H2,1-2H3/b55-40-,62-56-
• InChIKey: KDBRYUZVGNHSQW-XNFXZYRWSA-N
• XLogP: 14.87
• TPSA: 50.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine?

The IUPAC name of (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine (CID 145073369) is (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine.

What is the SMILES notation for (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine?

The canonical SMILES for (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine is C=N/C(=C\C(=N\Cc1ccccc1)c1cccc(-c2ccccc2)c1)c1ccc(C(C)(C)c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine?

The InChIKey is KDBRYUZVGNHSQW-XNFXZYRWSA-N. The full InChI is InChI=1S/C60H48N4/c1-60(2,53-34-30-46(31-35-53)55(61-3)40-56(62-42-43-18-8-4-9-19-43)51-28-16-26-49(38-51)44-20-10-5-11-21-44)54-36-32-47(33-37-54)57-41-58(64-59(63-57)48-24-14-7-15-25-48)52-29-17-27-50(39-52)45-22-12-6-13-23-45/h4-41H,3,42H2,1-2H3/b55-40-,62-56-.

What are the key properties of (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine?

(Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine has a molecular weight of 825.07 g/mol, XLogP of 14.87, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine is sourced from PubChem (CID 145073369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).