9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine

C58H43N7 — CID 122683227

About 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine

9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine (PubChem CID 122683227) has the molecular formula C58H43N7 and a molecular weight of 838.03 g/mol. Its IUPAC name is 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 122683227
• Molecular Formula: C58H43N7
• Molecular Weight: 838.03 g/mol
• Exact Mass: 837.36
• IUPAC Name: 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine
• SMILES: C=C/C=C\c1c(C)n(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)n2)c2ccc(N(c3ccccc3)c3ccccc3)cc12
• InChI: InChI=1S/C58H43N7/c1-3-4-32-49-41(2)62(54-37-35-47(39-51(49)54)63(43-24-12-6-13-25-43)44-26-14-7-15-27-44)57-59-56(42-22-10-5-11-23-42)60-58(61-57)65-53-34-21-20-33-50(53)52-40-48(36-38-55(52)65)64(45-28-16-8-17-29-45)46-30-18-9-19-31-46/h3-40H,1H2,2H3/b32-4-
• InChIKey: DWQREHAXACGVJS-PCXLXRRESA-N
• XLogP: 15.03
• TPSA: 55.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.03
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine (CID 122683227) is 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine.

What is the SMILES notation for 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine?

The canonical SMILES for 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine is C=C/C=C\c1c(C)n(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)n2)c2ccc(N(c3ccccc3)c3ccccc3)cc12.

What is the InChIKey of 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine?

The InChIKey is DWQREHAXACGVJS-PCXLXRRESA-N. The full InChI is InChI=1S/C58H43N7/c1-3-4-32-49-41(2)62(54-37-35-47(39-51(49)54)63(43-24-12-6-13-25-43)44-26-14-7-15-27-44)57-59-56(42-22-10-5-11-23-42)60-58(61-57)65-53-34-21-20-33-50(53)52-40-48(36-38-55(52)65)64(45-28-16-8-17-29-45)46-30-18-9-19-31-46/h3-40H,1H2,2H3/b32-4-.

What are the key properties of 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine?

9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 838.03 g/mol, XLogP of 15.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 122683227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).