2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone

C35H36BrNO — CID 101453749

IUPAC2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone
SMILESCCCCC1(CCCC)c2cc(C(=O)CBr)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C35H36BrNO/c1-3-5-21-35(22-6-4-2)32-23-26(34(38)25-36)17-19-30(32)31-20-18-29(24-33(31)35)37(27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,23-24H,3-6,21-22,25H2,1-2H3
InChIKeyVZQBUKOEPIRSIH-UHFFFAOYSA-N
MW566.58 g/mol
LogP10.38
Rot. Bonds11

About 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone

2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone (PubChem CID 101453749) has the molecular formula C35H36BrNO and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone
PubChem CID101453749
Molecular FormulaC35H36BrNO
Molecular Weight566.58 g/mol
Exact Mass565.20
IUPAC Name2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone
SMILESCCCCC1(CCCC)c2cc(C(=O)CBr)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C35H36BrNO/c1-3-5-21-35(22-6-4-2)32-23-26(34(38)25-36)17-19-30(32)31-20-18-29(24-33(31)35)37(27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,23-24H,3-6,21-22,25H2,1-2H3
InChIKeyVZQBUKOEPIRSIH-UHFFFAOYSA-N
XLogP10.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone (CID 101453749) is 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone is CCCCC1(CCCC)c2cc(C(=O)CBr)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone?
The InChIKey is VZQBUKOEPIRSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrNO/c1-3-5-21-35(22-6-4-2)32-23-26(34(38)25-36)17-19-30(32)31-20-18-29(24-33(31)35)37(27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,23-24H,3-6,21-22,25H2,1-2H3.
What are the key properties of 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone?
2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone has a molecular weight of 566.58 g/mol, XLogP of 10.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone is sourced from PubChem (CID 101453749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).