bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate

C102H99B5O18 — CID 158892843

IUPACbis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate
SMILESCOc1ccc(OB(Oc2ccc(OC)cc2)Oc2ccc(OC)cc2)cc1.Cc1ccc(OB(Oc2ccc(C)cc2)Oc2cccc(C)c2)cc1.Cc1ccc(OB(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1.Cc1ccccc1OB(Oc1ccccc1C)Oc1ccccc1C.c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C21H21BO6.3C21H21BO3.C18H15BO3/c1-23-16-4-10-19(11-5-16)26-22(27-20-12-6-17(24-2)7-13-20)28-21-14-8-18(25-3)9-15-21;1-16-10-4-7-13-19(16)23-22(24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;1-16-10-12-19(13-11-16)23-22(24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21;1-16-7-11-19(12-8-16)23-22(24-20-13-9-17(2)10-14-20)25-21-6-4-5-18(3)15-21;1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h4-15H,1-3H3;3*4-15H,1-3H3;1-15H
InChIKeyJELKQLGFNNOPOB-UHFFFAOYSA-N
MW1666.96 g/mol
LogP23.84
Rot. Bonds33

About bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate

bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate (PubChem CID 158892843) has the molecular formula C102H99B5O18 and a molecular weight of 1666.96 g/mol. Its IUPAC name is bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate.

Molecular Properties

Compound Namebis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate
PubChem CID158892843
Molecular FormulaC102H99B5O18
Molecular Weight1666.96 g/mol
Exact Mass1666.73
IUPAC Namebis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate
SMILESCOc1ccc(OB(Oc2ccc(OC)cc2)Oc2ccc(OC)cc2)cc1.Cc1ccc(OB(Oc2ccc(C)cc2)Oc2cccc(C)c2)cc1.Cc1ccc(OB(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1.Cc1ccccc1OB(Oc1ccccc1C)Oc1ccccc1C.c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C21H21BO6.3C21H21BO3.C18H15BO3/c1-23-16-4-10-19(11-5-16)26-22(27-20-12-6-17(24-2)7-13-20)28-21-14-8-18(25-3)9-15-21;1-16-10-4-7-13-19(16)23-22(24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;1-16-10-12-19(13-11-16)23-22(24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21;1-16-7-11-19(12-8-16)23-22(24-20-13-9-17(2)10-14-20)25-21-6-4-5-18(3)15-21;1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h4-15H,1-3H3;3*4-15H,1-3H3;1-15H
InChIKeyJELKQLGFNNOPOB-UHFFFAOYSA-N
XLogP23.84
TPSA166.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.96
LogP ≤ 523.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

anisole;ethane;methoxymethane;toluene
CID 91157363
(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
CID 24832071
[2-(2-methylphenyl)phenyl] diphenyl borate
CID 154602989
anisole;ethane;methane;toluene
CID 162203446
dibromozinc;1-methoxy-3-methylbenzene
CID 174778631
1-methoxy-4-methylbenzene;phenol
CID 167630836
1-chloro-4-[(2-methylphenoxy)methyl]benzene;1-ethyl-4-[(2-methylphenoxy)methyl]benzene;1-methoxy-4-[(2-methylphenoxy)methyl]benzene;1-methoxy-4-[(3-methylphenoxy)methyl]benzene;2-methoxy-4-methyl-1-phenylmethoxybenzene;1-methyl-2-[(4-methylphenyl)methoxy]benzene;tetrakis(1-methyl-2-phenylmethoxybenzene)
CID 162210724
1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene
CID 167686805
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
2-methoxy-6-methylnaphthalene;2-methylnaphthalene
CID 161453855
methane;1-methoxy-4-methylbenzene;propane;1,2-xylene
CID 158575939
1-(113C)methoxy-4-methylbenzene
CID 166176950

Frequently Asked Questions

What is the IUPAC name of bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate?
The IUPAC name of bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate (CID 158892843) is bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate.
What is the SMILES notation for bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate?
The canonical SMILES for bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate is COc1ccc(OB(Oc2ccc(OC)cc2)Oc2ccc(OC)cc2)cc1.Cc1ccc(OB(Oc2ccc(C)cc2)Oc2cccc(C)c2)cc1.Cc1ccc(OB(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1.Cc1ccccc1OB(Oc1ccccc1C)Oc1ccccc1C.c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate?
The InChIKey is JELKQLGFNNOPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BO6.3C21H21BO3.C18H15BO3/c1-23-16-4-10-19(11-5-16)26-22(27-20-12-6-17(24-2)7-13-20)28-21-14-8-18(25-3)9-15-21;1-16-10-4-7-13-19(16)23-22(24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;1-16-10-12-19(13-11-16)23-22(24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21;1-16-7-11-19(12-8-16)23-22(24-20-13-9-17(2)10-14-20)25-21-6-4-5-18(3)15-21;1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h4-15H,1-3H3;3*4-15H,1-3H3;1-15H.
What are the key properties of bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate?
bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate has a molecular weight of 1666.96 g/mol, XLogP of 23.84, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate is sourced from PubChem (CID 158892843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).