12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole

C52H38N6 — CID 142308601

About 12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole

12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 142308601) has the molecular formula C52H38N6 and a molecular weight of 746.92 g/mol. Its IUPAC name is 12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 142308601
• Molecular Formula: C52H38N6
• Molecular Weight: 746.92 g/mol
• Exact Mass: 746.32
• IUPAC Name: 12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: C=C/C=C\c1c(C)c2ccccc2n1-c1cccc(-c2nc(/C(C=C)=C/C=C)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)c1
• InChI: InChI=1S/C52H38N6/c1-5-8-27-44-34(4)39-24-12-15-28-45(39)56(44)38-23-18-20-36(33-38)51-53-50(35(7-3)19-6-2)54-52(55-51)58-47-30-17-14-26-41(47)43-32-31-42-40-25-13-16-29-46(40)57(48(42)49(43)58)37-21-10-9-11-22-37/h5-33H,1-3H2,4H3/b27-8-,35-19+
• InChIKey: FJTHTLSSDMMSRN-IQZASAHYSA-N
• XLogP: 12.94
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.92
LogP ≤ 5	12.94
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-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (CID 142308601) is 12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

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

The canonical SMILES for 12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is C=C/C=C\c1c(C)c2ccccc2n1-c1cccc(-c2nc(/C(C=C)=C/C=C)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)c1.

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

The InChIKey is FJTHTLSSDMMSRN-IQZASAHYSA-N. The full InChI is InChI=1S/C52H38N6/c1-5-8-27-44-34(4)39-24-12-15-28-45(39)56(44)38-23-18-20-36(33-38)51-53-50(35(7-3)19-6-2)54-52(55-51)58-47-30-17-14-26-41(47)43-32-31-42-40-25-13-16-29-46(40)57(48(42)49(43)58)37-21-10-9-11-22-37/h5-33H,1-3H2,4H3/b27-8-,35-19+.

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

12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 746.92 g/mol, XLogP of 12.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 142308601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).