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

C42H28N6 — CID 144650033

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

12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 144650033) has the molecular formula C42H28N6 and a molecular weight of 616.73 g/mol. Its IUPAC name is 12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 144650033
• Molecular Formula: C42H28N6
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.24
• IUPAC Name: 12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccc3ccccc3n2)nc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)n1
• InChI: InChI=1S/C42H28N6/c1-3-14-27(4-2)40-44-41(35-26-23-28-15-8-11-20-34(28)43-35)46-42(45-40)48-37-22-13-10-19-31(37)33-25-24-32-30-18-9-12-21-36(30)47(38(32)39(33)48)29-16-6-5-7-17-29/h3-26H,1-2H2/b27-14+
• InChIKey: XWQQPCRZUOUSIQ-MZJWZYIUSA-N
• XLogP: 10.04
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	10.04
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 12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (CID 144650033) is 12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

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

The canonical SMILES for 12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is C=C/C=C(\C=C)c1nc(-c2ccc3ccccc3n2)nc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)n1.

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

The InChIKey is XWQQPCRZUOUSIQ-MZJWZYIUSA-N. The full InChI is InChI=1S/C42H28N6/c1-3-14-27(4-2)40-44-41(35-26-23-28-15-8-11-20-34(28)43-35)46-42(45-40)48-37-22-13-10-19-31(37)33-25-24-32-30-18-9-12-21-36(30)47(38(32)39(33)48)29-16-6-5-7-17-29/h3-26H,1-2H2/b27-14+.

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

12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 616.73 g/mol, XLogP of 10.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-quinolin-2-yl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 144650033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).