1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine

C69H66BClN2O10 — CID 158498338

IUPAC1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine
SMILESCc1cc(-c2ccccn2)ccc1Cc1ccccc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cc1ccccc1.Cc1cc(Cl)ccc1Cc1ccccc1.Cc1cccc(-c2ccccn2)c1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C20H25BO2.C19H17N.C14H13Cl.C12H11N.4CO2/c1-15-13-18(21-22-19(2,3)20(4,5)23-21)12-11-17(15)14-16-9-7-6-8-10-16;1-15-13-18(19-9-5-6-12-20-19)11-10-17(15)14-16-7-3-2-4-8-16;1-11-9-14(15)8-7-13(11)10-12-5-3-2-4-6-12;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;4*2-1-3/h6-13H,14H2,1-5H3;2-13H,14H2,1H3;2-9H,10H2,1H3;2-9H,1H3;;;;
InChIKeyHJONBAJRYWLEOA-UHFFFAOYSA-N
MW1129.56 g/mol
LogP13.50
Rot. Bonds9

About 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine

1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine (PubChem CID 158498338) has the molecular formula C69H66BClN2O10 and a molecular weight of 1129.56 g/mol. Its IUPAC name is 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine.

Molecular Properties

Compound Name1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine
PubChem CID158498338
Molecular FormulaC69H66BClN2O10
Molecular Weight1129.56 g/mol
Exact Mass1128.45
IUPAC Name1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine
SMILESCc1cc(-c2ccccn2)ccc1Cc1ccccc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cc1ccccc1.Cc1cc(Cl)ccc1Cc1ccccc1.Cc1cccc(-c2ccccn2)c1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C20H25BO2.C19H17N.C14H13Cl.C12H11N.4CO2/c1-15-13-18(21-22-19(2,3)20(4,5)23-21)12-11-17(15)14-16-9-7-6-8-10-16;1-15-13-18(19-9-5-6-12-20-19)11-10-17(15)14-16-7-3-2-4-8-16;1-11-9-14(15)8-7-13(11)10-12-5-3-2-4-6-12;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;4*2-1-3/h6-13H,14H2,1-5H3;2-13H,14H2,1H3;2-9H,10H2,1H3;2-9H,1H3;;;;
InChIKeyHJONBAJRYWLEOA-UHFFFAOYSA-N
XLogP13.50
TPSA180.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.56
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine with MolForge

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Related Compounds

2-[4-[2-[3-Chloro-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134225954
5-(4-Fluorophenyl)-2-[4-[2-[3-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4-methylpyridine
CID 141674046
1-Chloro-2-methyl-3,5-di(propan-2-yl)benzene;bis(1,2-dimethyl-4-propan-2-ylbenzene);2,3-dimethyl-6-propan-2-ylpyridine;methane;1-methyl-2,4-di(propan-2-yl)benzene;2-methyl-5-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene
CID 161351909
2-[4-[2-[3-Chloro-5-[2-[4-[5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 167196599
2-(4-Tert-butylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-tert-butylnaphthalen-2-yl)-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine
CID 167589787
2-Chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane
CID 167628029
1-Chloro-2-methyl-3,5-di(propan-2-yl)benzene;bis(1,2-dimethyl-4-propan-2-ylbenzene);2,3-dimethyl-6-propan-2-ylpyridine;methane;1-methyl-2,4-di(propan-2-yl)benzene;2-methyl-5-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene
CID 167664690
2-[4-[2-[3,5-Bis[4-fluoro-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]-5-fluorophenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674086
2-[4-[2-[3,5-Bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674138
2-[4-[2-(4,4-Dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 67990661
2-[4-[5-(4-Pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 67990665
(2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68937346

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine?
The IUPAC name of 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine (CID 158498338) is 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine.
What is the SMILES notation for 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine?
The canonical SMILES for 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine is Cc1cc(-c2ccccn2)ccc1Cc1ccccc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cc1ccccc1.Cc1cc(Cl)ccc1Cc1ccccc1.Cc1cccc(-c2ccccn2)c1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine?
The InChIKey is HJONBAJRYWLEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO2.C19H17N.C14H13Cl.C12H11N.4CO2/c1-15-13-18(21-22-19(2,3)20(4,5)23-21)12-11-17(15)14-16-9-7-6-8-10-16;1-15-13-18(19-9-5-6-12-20-19)11-10-17(15)14-16-7-3-2-4-8-16;1-11-9-14(15)8-7-13(11)10-12-5-3-2-4-6-12;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;4*2-1-3/h6-13H,14H2,1-5H3;2-13H,14H2,1H3;2-9H,10H2,1H3;2-9H,1H3;;;;.
What are the key properties of 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine?
1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine has a molecular weight of 1129.56 g/mol, XLogP of 13.50, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine is sourced from PubChem (CID 158498338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).