1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol

C37H55NO2 — CID 91264545

IUPAC1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol
SMILESCCC(C)c1ccc(C(C)CCC(CC(CC)c2ccccc2)c2ccccc2)cc1.CCN(CCO)CCO
InChIInChI=1S/C31H40.C6H15NO2/c1-5-24(3)27-19-21-28(22-20-27)25(4)17-18-31(30-15-11-8-12-16-30)23-26(6-2)29-13-9-7-10-14-29;1-2-7(3-5-8)4-6-9/h7-16,19-22,24-26,31H,5-6,17-18,23H2,1-4H3;8-9H,2-6H2,1H3
InChIKeyPEFBANHKKZFUTJ-UHFFFAOYSA-N
MW545.85 g/mol
LogP8.74
Rot. Bonds16

About 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol

1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol (PubChem CID 91264545) has the molecular formula C37H55NO2 and a molecular weight of 545.85 g/mol. Its IUPAC name is 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol
PubChem CID91264545
Molecular FormulaC37H55NO2
Molecular Weight545.85 g/mol
Exact Mass545.42
IUPAC Name1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol
SMILESCCC(C)c1ccc(C(C)CCC(CC(CC)c2ccccc2)c2ccccc2)cc1.CCN(CCO)CCO
InChIInChI=1S/C31H40.C6H15NO2/c1-5-24(3)27-19-21-28(22-20-27)25(4)17-18-31(30-15-11-8-12-16-30)23-26(6-2)29-13-9-7-10-14-29;1-2-7(3-5-8)4-6-9/h7-16,19-22,24-26,31H,5-6,17-18,23H2,1-4H3;8-9H,2-6H2,1H3
InChIKeyPEFBANHKKZFUTJ-UHFFFAOYSA-N
XLogP8.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
1-(5-phenylheptan-2-yl)-4-propan-2-ylbenzene
CID 58836420
4,7-diphenyloctan-2-ylbenzene
CID 21184937
1-bromo-4-[1-[2-(4-butan-2-ylphenyl)propyl]-3-phenylpentyl]benzene
CID 154824840
1-(3,7-diphenylnonan-5-yl)-4-[7-phenyl-1-(2-phenylbutyl)-5-[4-(3-phenylbutyl)phenyl]-3-[4-(2,4,8,10-tetraphenyldodecan-6-yl)phenyl]octyl]benzene
CID 59289101
4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 58782689
ethane;(1-ethyl-5-phenylhexyl)benzene
CID 154659485
N'-ethyl-N,N-dimethyl-N'-[(3S)-3-phenylbutyl]ethane-1,2-diamine
CID 2059338
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
(3,7-diphenyl-1-propyloctyl)benzene;methane;7-phenyldecan-4-ylbenzene
CID 158364228

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol (CID 91264545) is 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol is CCC(C)c1ccc(C(C)CCC(CC(CC)c2ccccc2)c2ccccc2)cc1.CCN(CCO)CCO.
What is the InChIKey of 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol?
The InChIKey is PEFBANHKKZFUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40.C6H15NO2/c1-5-24(3)27-19-21-28(22-20-27)25(4)17-18-31(30-15-11-8-12-16-30)23-26(6-2)29-13-9-7-10-14-29;1-2-7(3-5-8)4-6-9/h7-16,19-22,24-26,31H,5-6,17-18,23H2,1-4H3;8-9H,2-6H2,1H3.
What are the key properties of 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol?
1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol has a molecular weight of 545.85 g/mol, XLogP of 8.74, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(5,7-diphenylnonan-2-yl)benzene;2-[ethyl(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 91264545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).