(1-chloro-1,1-diphenyldocosan-2-yl)benzene

C40H57Cl — CID 88670042

IUPAC(1-chloro-1,1-diphenyldocosan-2-yl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCC(c1ccccc1)C(Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H57Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-39(36-29-22-19-23-30-36)40(41,37-31-24-20-25-32-37)38-33-26-21-27-34-38/h19-27,29-34,39H,2-18,28,35H2,1H3
InChIKeyCWPDOJJQGNHRKB-UHFFFAOYSA-N
MW573.35 g/mol
LogP13.38
Rot. Bonds23

About (1-chloro-1,1-diphenyldocosan-2-yl)benzene

(1-chloro-1,1-diphenyldocosan-2-yl)benzene (PubChem CID 88670042) has the molecular formula C40H57Cl and a molecular weight of 573.35 g/mol. Its IUPAC name is (1-chloro-1,1-diphenyldocosan-2-yl)benzene.

Molecular Properties

Compound Name(1-chloro-1,1-diphenyldocosan-2-yl)benzene
PubChem CID88670042
Molecular FormulaC40H57Cl
Molecular Weight573.35 g/mol
Exact Mass572.41
IUPAC Name(1-chloro-1,1-diphenyldocosan-2-yl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCC(c1ccccc1)C(Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H57Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-39(36-29-22-19-23-30-36)40(41,37-31-24-20-25-32-37)38-33-26-21-27-34-38/h19-27,29-34,39H,2-18,28,35H2,1H3
InChIKeyCWPDOJJQGNHRKB-UHFFFAOYSA-N
XLogP13.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.35
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 151297079
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CID 151571814
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CID 87776795
1,1,2-triphenylhexadecylphosphane;hydrochloride
CID 118389380
2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
1,1,2-triphenyloctoxyboronic acid
CID 70257152
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
CID 173426899
5-phenyl-4-propylpentadecan-4-amine;hydrochloride
CID 173426858
4-[1-(4-hydroxyphenyl)-1,1-diphenyldecan-2-yl]phenol
CID 150432163
chloromethane;1-phenyltridecan-1-amine
CID 175245788
2-amino-2-methyl-3-phenyldodecan-1-ol
CID 174465183

Frequently Asked Questions

What is the IUPAC name of (1-chloro-1,1-diphenyldocosan-2-yl)benzene?
The IUPAC name of (1-chloro-1,1-diphenyldocosan-2-yl)benzene (CID 88670042) is (1-chloro-1,1-diphenyldocosan-2-yl)benzene.
What is the SMILES notation for (1-chloro-1,1-diphenyldocosan-2-yl)benzene?
The canonical SMILES for (1-chloro-1,1-diphenyldocosan-2-yl)benzene is CCCCCCCCCCCCCCCCCCCCC(c1ccccc1)C(Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-chloro-1,1-diphenyldocosan-2-yl)benzene?
The InChIKey is CWPDOJJQGNHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-39(36-29-22-19-23-30-36)40(41,37-31-24-20-25-32-37)38-33-26-21-27-34-38/h19-27,29-34,39H,2-18,28,35H2,1H3.
What are the key properties of (1-chloro-1,1-diphenyldocosan-2-yl)benzene?
(1-chloro-1,1-diphenyldocosan-2-yl)benzene has a molecular weight of 573.35 g/mol, XLogP of 13.38, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-1,1-diphenyldocosan-2-yl)benzene is sourced from PubChem (CID 88670042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).