2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine

C62H47N3 — CID 170041625

About 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine

2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine (PubChem CID 170041625) has the molecular formula C62H47N3 and a molecular weight of 834.08 g/mol. Its IUPAC name is 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine.

Molecular Properties

• Compound Name: 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine
• PubChem CID: 170041625
• Molecular Formula: C62H47N3
• Molecular Weight: 834.08 g/mol
• Exact Mass: 833.38
• IUPAC Name: 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine
• SMILES: C=C/C=C\C1=C(C)C2(c3ccccc3-c3ccccc32)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(N(c3ccccc3)c3ccccc3)c2N1c1ccccc1
• InChI: InChI=1S/C62H47N3/c1-3-4-38-59-45(2)62(56-36-22-20-34-54(56)55-35-21-23-37-57(55)62)58-43-47(46-39-41-53(42-40-46)63(48-24-10-5-11-25-48)49-26-12-6-13-27-49)44-60(61(58)65(59)52-32-18-9-19-33-52)64(50-28-14-7-15-29-50)51-30-16-8-17-31-51/h3-44H,1H2,2H3/b38-4-
• InChIKey: YAPYEVYTDZCPNJ-RYVWGFQGSA-N
• XLogP: 16.78
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.08
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine?

The IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine (CID 170041625) is 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine.

What is the SMILES notation for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine?

The canonical SMILES for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine is C=C/C=C\C1=C(C)C2(c3ccccc3-c3ccccc32)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(N(c3ccccc3)c3ccccc3)c2N1c1ccccc1.

What is the InChIKey of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine?

The InChIKey is YAPYEVYTDZCPNJ-RYVWGFQGSA-N. The full InChI is InChI=1S/C62H47N3/c1-3-4-38-59-45(2)62(56-36-22-20-34-54(56)55-35-21-23-37-57(55)62)58-43-47(46-39-41-53(42-40-46)63(48-24-10-5-11-25-48)49-26-12-6-13-27-49)44-60(61(58)65(59)52-32-18-9-19-33-52)64(50-28-14-7-15-29-50)51-30-16-8-17-31-51/h3-44H,1H2,2H3/b38-4-.

What are the key properties of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine?

2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine has a molecular weight of 834.08 g/mol, XLogP of 16.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N,N,1'-triphenyl-6'-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,4'-quinoline]-8'-amine is sourced from PubChem (CID 170041625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).