1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate

C56H46Cl3NO2 — CID 165047723

IUPAC1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate
SMILESCc1ccc(C(CNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.Cc1ccc(C(Cl)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C36H30ClNO2.C20H16Cl2/c1-25-19-21-27(22-20-25)36(26-11-3-2-4-12-26,33-17-9-10-18-34(33)37)24-38-35(39)40-23-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32;1-15-11-13-17(14-12-15)20(22,16-7-3-2-4-8-16)18-9-5-6-10-19(18)21/h2-22,32H,23-24H2,1H3,(H,38,39);2-14H,1H3
InChIKeyPEBAJWVYNBJHDM-UHFFFAOYSA-N
MW871.35 g/mol
LogP14.70
Rot. Bonds10

About 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate

1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate (PubChem CID 165047723) has the molecular formula C56H46Cl3NO2 and a molecular weight of 871.35 g/mol. Its IUPAC name is 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Name1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate
PubChem CID165047723
Molecular FormulaC56H46Cl3NO2
Molecular Weight871.35 g/mol
Exact Mass869.26
IUPAC Name1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate
SMILESCc1ccc(C(CNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.Cc1ccc(C(Cl)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C36H30ClNO2.C20H16Cl2/c1-25-19-21-27(22-20-25)36(26-11-3-2-4-12-26,33-17-9-10-18-34(33)37)24-38-35(39)40-23-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32;1-15-11-13-17(14-12-15)20(22,16-7-3-2-4-8-16)18-9-5-6-10-19(18)21/h2-22,32H,23-24H2,1H3,(H,38,39);2-14H,1H3
InChIKeyPEBAJWVYNBJHDM-UHFFFAOYSA-N
XLogP14.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.35
LogP ≤ 514.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121336637
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061
[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 121233561
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
CID 170523615
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010
9H-fluoren-9-ylmethyl N-[(2R,3R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 51341321
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
9H-fluoren-9-ylmethyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
CID 102476302
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate?
The IUPAC name of 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate (CID 165047723) is 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate.
What is the SMILES notation for 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate?
The canonical SMILES for 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate is Cc1ccc(C(CNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.Cc1ccc(C(Cl)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate?
The InChIKey is PEBAJWVYNBJHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClNO2.C20H16Cl2/c1-25-19-21-27(22-20-25)36(26-11-3-2-4-12-26,33-17-9-10-18-34(33)37)24-38-35(39)40-23-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32;1-15-11-13-17(14-12-15)20(22,16-7-3-2-4-8-16)18-9-5-6-10-19(18)21/h2-22,32H,23-24H2,1H3,(H,38,39);2-14H,1H3.
What are the key properties of 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate?
1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate has a molecular weight of 871.35 g/mol, XLogP of 14.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;9H-fluoren-9-ylmethyl N-[2-(2-chlorophenyl)-2-(4-methylphenyl)-2-phenylethyl]carbamate is sourced from PubChem (CID 165047723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).