N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline

C47H53N — CID 89345053

About N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline

N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline (PubChem CID 89345053) has the molecular formula C47H53N and a molecular weight of 631.95 g/mol. Its IUPAC name is N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline.

Molecular Properties

• Compound Name: N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
• PubChem CID: 89345053
• Molecular Formula: C47H53N
• Molecular Weight: 631.95 g/mol
• Exact Mass: 631.42
• IUPAC Name: N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
• SMILES: CCCC(CC)(c1ccc2c(c1)C(C)(C)c1cc(C(CC)CC)ccc1-2)N(c1ccc(C)cc1)c1ccc(/C=C/c2ccccc2)cc1
• InChI: InChI=1S/C47H53N/c1-8-31-47(11-4,39-24-30-43-42-29-23-38(37(9-2)10-3)32-44(42)46(6,7)45(43)33-39)48(40-25-17-34(5)18-26-40)41-27-21-36(22-28-41)20-19-35-15-13-12-14-16-35/h12-30,32-33,37H,8-11,31H2,1-7H3/b20-19+
• InChIKey: RDJFQSUSTZRWRJ-FMQUCBEESA-N
• XLogP: 13.62
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.95
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline?

The IUPAC name of N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline (CID 89345053) is N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline.

What is the SMILES notation for N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline?

The canonical SMILES for N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline is CCCC(CC)(c1ccc2c(c1)C(C)(C)c1cc(C(CC)CC)ccc1-2)N(c1ccc(C)cc1)c1ccc(/C=C/c2ccccc2)cc1.

What is the InChIKey of N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline?

The InChIKey is RDJFQSUSTZRWRJ-FMQUCBEESA-N. The full InChI is InChI=1S/C47H53N/c1-8-31-47(11-4,39-24-30-43-42-29-23-38(37(9-2)10-3)32-44(42)46(6,7)45(43)33-39)48(40-25-17-34(5)18-26-40)41-27-21-36(22-28-41)20-19-35-15-13-12-14-16-35/h12-30,32-33,37H,8-11,31H2,1-7H3/b20-19+.

What are the key properties of N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline?

N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline has a molecular weight of 631.95 g/mol, XLogP of 13.62, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline is sourced from PubChem (CID 89345053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).