N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine

C45H38N4 — CID 142352651

About N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine

N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine (PubChem CID 142352651) has the molecular formula C45H38N4 and a molecular weight of 634.83 g/mol. Its IUPAC name is N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine.

Molecular Properties

• Compound Name: N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine
• PubChem CID: 142352651
• Molecular Formula: C45H38N4
• Molecular Weight: 634.83 g/mol
• Exact Mass: 634.31
• IUPAC Name: N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine
• SMILES: C=CC1=C(N=C)N(c2ccccc2)c2ccc(-c3ccc(-c4cccc(-c5ccc6ccc(/C=C\C)c(N=C)c6n5)c4)cc3)cc2C1(C)C
• InChI: InChI=1S/C45H38N4/c1-7-13-32-22-23-33-24-26-40(48-43(33)42(32)46-5)36-15-12-14-34(28-36)30-18-20-31(21-19-30)35-25-27-41-39(29-35)45(3,4)38(8-2)44(47-6)49(41)37-16-10-9-11-17-37/h7-29H,2,5-6H2,1,3-4H3/b13-7-
• InChIKey: BIFXDOUIGNAAKH-QPEQYQDCSA-N
• XLogP: 12.13
• TPSA: 40.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.83
LogP ≤ 5	12.13
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 N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine?

The IUPAC name of N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine (CID 142352651) is N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine.

What is the SMILES notation for N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine?

The canonical SMILES for N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine is C=CC1=C(N=C)N(c2ccccc2)c2ccc(-c3ccc(-c4cccc(-c5ccc6ccc(/C=C\C)c(N=C)c6n5)c4)cc3)cc2C1(C)C.

What is the InChIKey of N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine?

The InChIKey is BIFXDOUIGNAAKH-QPEQYQDCSA-N. The full InChI is InChI=1S/C45H38N4/c1-7-13-32-22-23-33-24-26-40(48-43(33)42(32)46-5)36-15-12-14-34(28-36)30-18-20-31(21-19-30)35-25-27-41-39(29-35)45(3,4)38(8-2)44(47-6)49(41)37-16-10-9-11-17-37/h7-29H,2,5-6H2,1,3-4H3/b13-7-.

What are the key properties of N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine?

N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine has a molecular weight of 634.83 g/mol, XLogP of 12.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine is sourced from PubChem (CID 142352651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).