6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine

C66H50N2 — CID 89374077

About 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine

6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine (PubChem CID 89374077) has the molecular formula C66H50N2 and a molecular weight of 871.14 g/mol. Its IUPAC name is 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine.

Molecular Properties

• Compound Name: 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine
• PubChem CID: 89374077
• Molecular Formula: C66H50N2
• Molecular Weight: 871.14 g/mol
• Exact Mass: 870.40
• IUPAC Name: 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine
• SMILES: C=C/C(=C\C=C(/C)c1c2ccccc2c(-c2ccccc2)c2ccccc12)N(c1ccccc1)c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1n2-c1ccccc1
• InChI: InChI=1S/C66H50N2/c1-5-48(36-33-44(2)64-54-28-15-17-30-56(54)65(45-21-9-6-10-22-45)57-31-18-16-29-55(57)64)67(49-23-11-7-12-24-49)51-37-40-63-59(43-51)58-41-46(35-39-62(58)68(63)50-25-13-8-14-26-50)47-34-38-53-52-27-19-20-32-60(52)66(3,4)61(53)42-47/h5-43H,1H2,2-4H3/b44-33+,48-36+
• InChIKey: CAEBIKFFDFMKKV-XBVZCBJGSA-N
• XLogP: 18.04
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.14
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine?

The IUPAC name of 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine (CID 89374077) is 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine.

What is the SMILES notation for 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine?

The canonical SMILES for 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine is C=C/C(=C\C=C(/C)c1c2ccccc2c(-c2ccccc2)c2ccccc12)N(c1ccccc1)c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1n2-c1ccccc1.

What is the InChIKey of 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine?

The InChIKey is CAEBIKFFDFMKKV-XBVZCBJGSA-N. The full InChI is InChI=1S/C66H50N2/c1-5-48(36-33-44(2)64-54-28-15-17-30-56(54)65(45-21-9-6-10-22-45)57-31-18-16-29-55(57)64)67(49-23-11-7-12-24-49)51-37-40-63-59(43-51)58-41-46(35-39-62(58)68(63)50-25-13-8-14-26-50)47-34-38-53-52-27-19-20-32-60(52)66(3,4)61(53)42-47/h5-43H,1H2,2-4H3/b44-33+,48-36+.

What are the key properties of 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine?

6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine has a molecular weight of 871.14 g/mol, XLogP of 18.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine is sourced from PubChem (CID 89374077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).