N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine

C55H43NO — CID 144907267

About N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine

N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine (PubChem CID 144907267) has the molecular formula C55H43NO and a molecular weight of 733.95 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine
• PubChem CID: 144907267
• Molecular Formula: C55H43NO
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.33
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine
• SMILES: C=Cc1c(/C=C\C)c2ccc(N(c3ccc4c(c3)-c3c(ccc5c3oc3ccccc35)C4(C)C)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2c2ccccc12
• InChI: InChI=1S/C55H43NO/c1-7-15-37-36(8-2)38-16-9-10-17-39(38)45-30-33(22-25-40(37)45)56(35-23-26-42-41-18-11-13-20-47(41)55(5,6)50(42)32-35)34-24-28-48-46(31-34)52-49(54(48,3)4)29-27-44-43-19-12-14-21-51(43)57-53(44)52/h7-32H,2H2,1,3-6H3/b15-7-
• InChIKey: CCTXRWZQDSKDQV-CHHVJCJISA-N
• XLogP: 15.65
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine (CID 144907267) is N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine is C=Cc1c(/C=C\C)c2ccc(N(c3ccc4c(c3)-c3c(ccc5c3oc3ccccc35)C4(C)C)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2c2ccccc12.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine?

The InChIKey is CCTXRWZQDSKDQV-CHHVJCJISA-N. The full InChI is InChI=1S/C55H43NO/c1-7-15-37-36(8-2)38-16-9-10-17-39(38)45-30-33(22-25-40(37)45)56(35-23-26-42-41-18-11-13-20-47(41)55(5,6)50(42)32-35)34-24-28-48-46(31-34)52-49(54(48,3)4)29-27-44-43-19-12-14-21-51(43)57-53(44)52/h7-32H,2H2,1,3-6H3/b15-7-.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine?

N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine has a molecular weight of 733.95 g/mol, XLogP of 15.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-amine is sourced from PubChem (CID 144907267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).