2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine

C56H39NO — CID 167176616

About 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine

2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine (PubChem CID 167176616) has the molecular formula C56H39NO and a molecular weight of 741.93 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine
• PubChem CID: 167176616
• Molecular Formula: C56H39NO
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.30
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine
• SMILES: C=C/C=C\C1=C(C)C2(c3ccc(N(c4ccccc4)c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c4)cc3O1)c1ccccc1-c1ccccc12
• InChI: InChI=1S/C56H39NO/c1-3-4-30-54-37(2)56(50-27-15-12-25-47(50)48-26-13-16-28-51(48)56)52-34-32-40(36-55(52)58-54)57(39-18-6-5-7-19-39)53-29-17-14-20-41(53)38-31-33-46-44-23-9-8-21-42(44)43-22-10-11-24-45(43)49(46)35-38/h3-36H,1H2,2H3/b30-4-
• InChIKey: ZTMVVDIBKDPWCS-JBXBRNPSSA-N
• XLogP: 15.01
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine (CID 167176616) is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine is C=C/C=C\C1=C(C)C2(c3ccc(N(c4ccccc4)c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c4)cc3O1)c1ccccc1-c1ccccc12.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine?

The InChIKey is ZTMVVDIBKDPWCS-JBXBRNPSSA-N. The full InChI is InChI=1S/C56H39NO/c1-3-4-30-54-37(2)56(50-27-15-12-25-47(50)48-26-13-16-28-51(48)56)52-34-32-40(36-55(52)58-54)57(39-18-6-5-7-19-39)53-29-17-14-20-41(53)38-31-33-46-44-23-9-8-21-42(44)43-22-10-11-24-45(43)49(46)35-38/h3-36H,1H2,2H3/b30-4-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine?

2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine has a molecular weight of 741.93 g/mol, XLogP of 15.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[chromene-4,9'-fluorene]-7-amine is sourced from PubChem (CID 167176616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).