11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole

C54H36N4 — CID 88949768

About 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole

11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole (PubChem CID 88949768) has the molecular formula C54H36N4 and a molecular weight of 740.91 g/mol. Its IUPAC name is 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole
• PubChem CID: 88949768
• Molecular Formula: C54H36N4
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.29
• IUPAC Name: 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole
• SMILES: C=C/C=C(\C=C\n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21
• InChI: InChI=1S/C54H36N4/c1-2-17-36(56-48-27-14-11-24-41(48)45-32-33-46-42-25-12-16-29-50(42)58(54(46)53(45)56)38-20-7-4-8-21-38)34-35-55-47-26-13-9-22-39(47)43-30-31-44-40-23-10-15-28-49(40)57(52(44)51(43)55)37-18-5-3-6-19-37/h2-35H,1H2/b35-34+,36-17+
• InChIKey: GASTWBRHMNVREL-FQVQIAJVSA-N
• XLogP: 14.29
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole?

The IUPAC name of 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole (CID 88949768) is 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole.

What is the SMILES notation for 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole?

The canonical SMILES for 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole is C=C/C=C(\C=C\n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21.

What is the InChIKey of 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole?

The InChIKey is GASTWBRHMNVREL-FQVQIAJVSA-N. The full InChI is InChI=1S/C54H36N4/c1-2-17-36(56-48-27-14-11-24-41(48)45-32-33-46-42-25-12-16-29-50(42)58(54(46)53(45)56)38-20-7-4-8-21-38)34-35-55-47-26-13-9-22-39(47)43-30-31-44-40-23-10-15-28-49(40)57(52(44)51(43)55)37-18-5-3-6-19-37/h2-35H,1H2/b35-34+,36-17+.

What are the key properties of 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole?

11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole has a molecular weight of 740.91 g/mol, XLogP of 14.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-12-[(1E,3E)-1-(11-phenylindolo[2,3-a]carbazol-12-yl)hexa-1,3,5-trien-3-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 88949768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).