(Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine

C59H41N3 — CID 166568910

About (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine

(Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine (PubChem CID 166568910) has the molecular formula C59H41N3 and a molecular weight of 792.00 g/mol. Its IUPAC name is (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine
• PubChem CID: 166568910
• Molecular Formula: C59H41N3
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.33
• IUPAC Name: (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine
• SMILES: [H]/N=C(/C=C(/c1ccccc1)c1cccc2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc12)c1ccccc1
• InChI: InChI=1S/C59H41N3/c60-56(48-20-11-4-12-21-48)39-55(46-18-9-3-10-19-46)53-23-13-22-47-30-37-52(38-54(47)53)45-28-35-51(36-29-45)59-61-57(49-31-24-43(25-32-49)41-14-5-1-6-15-41)40-58(62-59)50-33-26-44(27-34-50)42-16-7-2-8-17-42/h1-40,60H/b55-39-,60-56-
• InChIKey: ODGNAYOGATZRBP-BUMWAXHASA-N
• XLogP: 15.13
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.00
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine?

The IUPAC name of (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine (CID 166568910) is (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine.

What is the SMILES notation for (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine?

The canonical SMILES for (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine is [H]/N=C(/C=C(/c1ccccc1)c1cccc2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc12)c1ccccc1.

What is the InChIKey of (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine?

The InChIKey is ODGNAYOGATZRBP-BUMWAXHASA-N. The full InChI is InChI=1S/C59H41N3/c60-56(48-20-11-4-12-21-48)39-55(46-18-9-3-10-19-46)53-23-13-22-47-30-37-52(38-54(47)53)45-28-35-51(36-29-45)59-61-57(49-31-24-43(25-32-49)41-14-5-1-6-15-41)40-58(62-59)50-33-26-44(27-34-50)42-16-7-2-8-17-42/h1-40,60H/b55-39-,60-56-.

What are the key properties of (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine?

(Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine has a molecular weight of 792.00 g/mol, XLogP of 15.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine is sourced from PubChem (CID 166568910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).