(Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine

C48H38N4 — CID 170137933

About (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine

(Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine (PubChem CID 170137933) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine
• PubChem CID: 170137933
• Molecular Formula: C48H38N4
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.31
• IUPAC Name: (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine
• SMILES: Cc1ccc(/C(N)=C/C(=N\Cc2ccc(N3Cc4c(ccc5c4[nH]c4ccccc45)-c4ccccc43)cc2)c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C48H38N4/c1-32-20-25-38(42(28-32)34-12-4-2-5-13-34)44(49)29-46(35-14-6-3-7-15-35)50-30-33-21-23-36(24-22-33)52-31-43-37(40-17-9-11-19-47(40)52)26-27-41-39-16-8-10-18-45(39)51-48(41)43/h2-29,51H,30-31,49H2,1H3/b44-29-,50-46+
• InChIKey: BSJSMOXVRBHWKK-DQBPYAPISA-N
• XLogP: 11.60
• TPSA: 57.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
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-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine?

The IUPAC name of (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine (CID 170137933) is (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine.

What is the SMILES notation for (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine?

The canonical SMILES for (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine is Cc1ccc(/C(N)=C/C(=N\Cc2ccc(N3Cc4c(ccc5c4[nH]c4ccccc45)-c4ccccc43)cc2)c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine?

The InChIKey is BSJSMOXVRBHWKK-DQBPYAPISA-N. The full InChI is InChI=1S/C48H38N4/c1-32-20-25-38(42(28-32)34-12-4-2-5-13-34)44(49)29-46(35-14-6-3-7-15-35)50-30-33-21-23-36(24-22-33)52-31-43-37(40-17-9-11-19-47(40)52)26-27-41-39-16-8-10-18-45(39)51-48(41)43/h2-29,51H,30-31,49H2,1H3/b44-29-,50-46+.

What are the key properties of (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine?

(Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine has a molecular weight of 670.86 g/mol, XLogP of 11.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[4-(11,12-dihydroindolo[2,3-i]phenanthridin-13-yl)phenyl]methylimino]-1-(4-methyl-2-phenylphenyl)-3-phenylprop-1-en-1-amine is sourced from PubChem (CID 170137933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).