(12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole

C41H28N4 — CID 144787995

About (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole

(12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole (PubChem CID 144787995) has the molecular formula C41H28N4 and a molecular weight of 576.70 g/mol. Its IUPAC name is (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole.

Molecular Properties

• Compound Name: (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
• PubChem CID: 144787995
• Molecular Formula: C41H28N4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.23
• IUPAC Name: (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c(c32)/C(=C/c2ccccc2)c2ccccc2-4)n1
• InChI: InChI=1S/C41H28N4/c1-3-15-28(4-2)39-42-40(29-18-9-6-10-19-29)44-41(43-39)45-36-23-14-13-22-32(36)34-25-24-33-30-20-11-12-21-31(30)35(37(33)38(34)45)26-27-16-7-5-8-17-27/h3-26H,1-2H2/b28-15+,35-26+
• InChIKey: VLHXFWIGYXJFNL-LCYQPVSISA-N
• XLogP: 9.96
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole?

The IUPAC name of (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole (CID 144787995) is (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole.

What is the SMILES notation for (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole?

The canonical SMILES for (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c(c32)/C(=C/c2ccccc2)c2ccccc2-4)n1.

What is the InChIKey of (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole?

The InChIKey is VLHXFWIGYXJFNL-LCYQPVSISA-N. The full InChI is InChI=1S/C41H28N4/c1-3-15-28(4-2)39-42-40(29-18-9-6-10-19-29)44-41(43-39)45-36-23-14-13-22-32(36)34-25-24-33-30-20-11-12-21-31(30)35(37(33)38(34)45)26-27-16-7-5-8-17-27/h3-26H,1-2H2/b28-15+,35-26+.

What are the key properties of (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole?

(12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole has a molecular weight of 576.70 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole is sourced from PubChem (CID 144787995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).