[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene

C32H31ClN4O4 — CID 173413700

IUPAC[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene
SMILESCC(C)(c1ccccc1)c1ccccc1.ClC(c1ccccc1)c1ccccc1.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C15H16.C13H11Cl.4CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;4*2-1-3/h3-12H,1-2H3;1-10,13H;4*2H
InChIKeyCZJPFQAVFIOZTB-UHFFFAOYSA-N
MW571.08 g/mol
LogP7.63
Rot. Bonds4

About [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene

[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene (PubChem CID 173413700) has the molecular formula C32H31ClN4O4 and a molecular weight of 571.08 g/mol. Its IUPAC name is [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene.

Molecular Properties

Compound Name[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene
PubChem CID173413700
Molecular FormulaC32H31ClN4O4
Molecular Weight571.08 g/mol
Exact Mass570.20
IUPAC Name[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene
SMILESCC(C)(c1ccccc1)c1ccccc1.ClC(c1ccccc1)c1ccccc1.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C15H16.C13H11Cl.4CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;4*2-1-3/h3-12H,1-2H3;1-10,13H;4*2H
InChIKeyCZJPFQAVFIOZTB-UHFFFAOYSA-N
XLogP7.63
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

dichloromethylbenzene;isocyanic acid
CID 88815786
dichloromethylbenzene;isocyanic acid
CID 88845451
2-phenylpropan-2-ylbenzene
CID 13065
[chloro(phenyl)methyl]benzene;sulfane
CID 139508334
isocyanic acid;1-phenylethylbenzene
CID 172750897
trihydroxy-[4-(2-phenylpropan-2-yl)phenyl]phosphanium
CID 175105136
benzhydrylbenzene;isocyanic acid
CID 172798878
diphenylmethanediamine;isocyanic acid
CID 88520977
(1-chloro-1,2-diphenylpropan-2-yl)benzene
CID 146405776
1-bromoethylbenzene;isocyanic acid
CID 154983763
CID 171375456
CID 171375456
cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene
CID 161156654

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene?
The IUPAC name of [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene (CID 173413700) is [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene.
What is the SMILES notation for [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene?
The canonical SMILES for [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene is CC(C)(c1ccccc1)c1ccccc1.ClC(c1ccccc1)c1ccccc1.N=C=O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene?
The InChIKey is CZJPFQAVFIOZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C13H11Cl.4CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;4*2-1-3/h3-12H,1-2H3;1-10,13H;4*2H.
What are the key properties of [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene?
[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene has a molecular weight of 571.08 g/mol, XLogP of 7.63, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene is sourced from PubChem (CID 173413700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).