(3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine

C52H38N6 — CID 87765514

About (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine

(3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine (PubChem CID 87765514) has the molecular formula C52H38N6 and a molecular weight of 746.92 g/mol. Its IUPAC name is (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine.

Molecular Properties

• Compound Name: (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine
• PubChem CID: 87765514
• Molecular Formula: C52H38N6
• Molecular Weight: 746.92 g/mol
• Exact Mass: 746.32
• IUPAC Name: (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine
• SMILES: C=C/C(=C\C(=C)N(c1ccccc1)c1ccncc1)N(c1cccc(-n2c3ccccc3c3ccccc32)c1)c1cccc(-n2c3ccccc3c3cnccc32)c1
• InChI: InChI=1S/C52H38N6/c1-3-38(33-37(2)55(39-15-5-4-6-16-39)40-27-30-53-31-28-40)56(41-17-13-19-43(34-41)57-49-24-10-7-21-45(49)46-22-8-11-25-50(46)57)42-18-14-20-44(35-42)58-51-26-12-9-23-47(51)48-36-54-32-29-52(48)58/h3-36H,1-2H2/b38-33+
• InChIKey: INRHXSZXDBZHIH-NNIBMBRCSA-N
• XLogP: 13.23
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.92
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine?

The IUPAC name of (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine (CID 87765514) is (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine.

What is the SMILES notation for (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine?

The canonical SMILES for (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine is C=C/C(=C\C(=C)N(c1ccccc1)c1ccncc1)N(c1cccc(-n2c3ccccc3c3ccccc32)c1)c1cccc(-n2c3ccccc3c3cnccc32)c1.

What is the InChIKey of (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine?

The InChIKey is INRHXSZXDBZHIH-NNIBMBRCSA-N. The full InChI is InChI=1S/C52H38N6/c1-3-38(33-37(2)55(39-15-5-4-6-16-39)40-27-30-53-31-28-40)56(41-17-13-19-43(34-41)57-49-24-10-7-21-45(49)46-22-8-11-25-50(46)57)42-18-14-20-44(35-42)58-51-26-12-9-23-47(51)48-36-54-32-29-52(48)58/h3-36H,1-2H2/b38-33+.

What are the key properties of (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine?

(3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine has a molecular weight of 746.92 g/mol, XLogP of 13.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-4-N-(3-carbazol-9-ylphenyl)-2-N-phenyl-2-N-pyridin-4-yl-4-N-(3-pyrido[4,3-b]indol-5-ylphenyl)hexa-1,3,5-triene-2,4-diamine is sourced from PubChem (CID 87765514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).