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

IUPACN-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
SMILESCCCC(CC)(c1ccc2c(c1)C(C)(C)c1cc(C(CC)CC)ccc1-2)N(c1ccc(C)cc1)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=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+
InChIKeyRDJFQSUSTZRWRJ-FMQUCBEESA-N
MW631.95 g/mol
LogP13.62
Rot. Bonds12

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 NameN-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
PubChem CID89345053
Molecular FormulaC47H53N
Molecular Weight631.95 g/mol
Exact Mass631.42
IUPAC NameN-[3-(9,9-dimethyl-7-pentan-3-ylfluoren-2-yl)hexan-3-yl]-4-methyl-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
SMILESCCCC(CC)(c1ccc2c(c1)C(C)(C)c1cc(C(CC)CC)ccc1-2)N(c1ccc(C)cc1)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=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+
InChIKeyRDJFQSUSTZRWRJ-FMQUCBEESA-N
XLogP13.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.95
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).