N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine

C57H40N2O2 — CID 138577300

About N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine

N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine (PubChem CID 138577300) has the molecular formula C57H40N2O2 and a molecular weight of 784.96 g/mol. Its IUPAC name is N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
• PubChem CID: 138577300
• Molecular Formula: C57H40N2O2
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.31
• IUPAC Name: N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
• SMILES: C=C/C=C\c1oc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2c1N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C57H40N2O2/c1-4-5-25-54-55(46-34-37(28-32-53(46)60-54)36-27-31-50-45(33-36)42-19-10-13-23-49(42)58(50)38-16-7-6-8-17-38)59(51-24-15-21-44-43-20-11-14-26-52(43)61-56(44)51)39-29-30-41-40-18-9-12-22-47(40)57(2,3)48(41)35-39/h4-35H,1H2,2-3H3/b25-5-
• InChIKey: YIYWGAMHPLGPKN-FISMNSNESA-N
• XLogP: 16.07
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	16.07
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 N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine?

The IUPAC name of N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine (CID 138577300) is N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine.

What is the SMILES notation for N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine?

The canonical SMILES for N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine is C=C/C=C\c1oc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2c1N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc2c1oc1ccccc12.

What is the InChIKey of N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine?

The InChIKey is YIYWGAMHPLGPKN-FISMNSNESA-N. The full InChI is InChI=1S/C57H40N2O2/c1-4-5-25-54-55(46-34-37(28-32-53(46)60-54)36-27-31-50-45(33-36)42-19-10-13-23-49(42)58(50)38-16-7-6-8-17-38)59(51-24-15-21-44-43-20-11-14-26-52(43)61-56(44)51)39-29-30-41-40-18-9-12-22-47(40)57(2,3)48(41)35-39/h4-35H,1H2,2-3H3/b25-5-.

What are the key properties of N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine?

N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine has a molecular weight of 784.96 g/mol, XLogP of 16.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1Z)-buta-1,3-dienyl]-5-(9-phenylcarbazol-3-yl)-1-benzofuran-3-yl]-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine is sourced from PubChem (CID 138577300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).