9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine

C53H46N2 — CID 167046043

About 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine

9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine (PubChem CID 167046043) has the molecular formula C53H46N2 and a molecular weight of 710.97 g/mol. Its IUPAC name is 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine
• PubChem CID: 167046043
• Molecular Formula: C53H46N2
• Molecular Weight: 710.97 g/mol
• Exact Mass: 710.37
• IUPAC Name: 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine
• SMILES: C=CC/C=C\c1c(C)c2cc(-c3ccc(N(C4=CC=C5c6ccccc6C(C)(C)C5C4)c4ccc(-c5ccccc5)cc4)cc3)ccc2n1-c1ccccc1
• InChI: InChI=1S/C53H46N2/c1-5-6-9-22-51-37(2)48-35-41(27-34-52(48)55(51)42-18-12-8-13-19-42)40-25-30-44(31-26-40)54(43-28-23-39(24-29-43)38-16-10-7-11-17-38)45-32-33-47-46-20-14-15-21-49(46)53(3,4)50(47)36-45/h5,7-35,50H,1,6,36H2,2-4H3/b22-9-
• InChIKey: BJVPMAKPLLLDBT-AFPJDJCSSA-N
• XLogP: 14.28
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.97
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine (CID 167046043) is 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine is C=CC/C=C\c1c(C)c2cc(-c3ccc(N(C4=CC=C5c6ccccc6C(C)(C)C5C4)c4ccc(-c5ccccc5)cc4)cc3)ccc2n1-c1ccccc1.

What is the InChIKey of 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine?

The InChIKey is BJVPMAKPLLLDBT-AFPJDJCSSA-N. The full InChI is InChI=1S/C53H46N2/c1-5-6-9-22-51-37(2)48-35-41(27-34-52(48)55(51)42-18-12-8-13-19-42)40-25-30-44(31-26-40)54(43-28-23-39(24-29-43)38-16-10-7-11-17-38)45-32-33-47-46-20-14-15-21-49(46)53(3,4)50(47)36-45/h5,7-35,50H,1,6,36H2,2-4H3/b22-9-.

What are the key properties of 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine?

9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine has a molecular weight of 710.97 g/mol, XLogP of 14.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-[4-[3-methyl-2-[(1Z)-penta-1,4-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine is sourced from PubChem (CID 167046043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).