methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene

C116H113BO5P2S2 — CID 159275379

IUPACmethyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
SMILESCB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CP(=O)(c1ccccc1)c1ccccc1.Cc1cc(C)c(P(C)(=O)c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12
InChIInChI=1S/C19H25B.C19H25OP.C13H13OP.3C13H10O.2C13H10S/c1-12-8-14(3)18(15(4)9-12)20(7)19-16(5)10-13(2)11-17(19)6;1-12-8-14(3)18(15(4)9-12)21(7,20)19-16(5)10-13(2)11-17(19)6;1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h8-11H,1-7H3;8-11H,1-7H3;2-11H,1H3;5*2-8H,1H3
InChIKeyKYFWLQXWRXIZGK-UHFFFAOYSA-N
MW1724.07 g/mol
LogP31.30
Rot. Bonds6

About methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene

methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene (PubChem CID 159275379) has the molecular formula C116H113BO5P2S2 and a molecular weight of 1724.07 g/mol. Its IUPAC name is methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene.

Molecular Properties

Compound Namemethyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
PubChem CID159275379
Molecular FormulaC116H113BO5P2S2
Molecular Weight1724.07 g/mol
Exact Mass1722.76
IUPAC Namemethyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
SMILESCB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CP(=O)(c1ccccc1)c1ccccc1.Cc1cc(C)c(P(C)(=O)c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12
InChIInChI=1S/C19H25B.C19H25OP.C13H13OP.3C13H10O.2C13H10S/c1-12-8-14(3)18(15(4)9-12)20(7)19-16(5)10-13(2)11-17(19)6;1-12-8-14(3)18(15(4)9-12)21(7,20)19-16(5)10-13(2)11-17(19)6;1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h8-11H,1-7H3;8-11H,1-7H3;2-11H,1H3;5*2-8H,1H3
InChIKeyKYFWLQXWRXIZGK-UHFFFAOYSA-N
XLogP31.30
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001724.07
LogP ≤ 531.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene with MolForge

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Related Compounds

bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
CID 162209462
3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene
CID 158033812
1,3-bis(3-methylphenyl)benzene;1,3-bis(4-methylphenyl)benzene;1,4-bis(4-methylphenyl)benzene;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;3,7-dimethyldibenzofuran;2,6-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene
CID 158098626
1-methyldibenzofuran;2-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;bis(4-methyldibenzothiophene);toluene
CID 165090146
9-methylcarbazole;2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 162012575
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-N-(4-methylphenyl)-4-N-naphthalen-1-yl-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine;1-N-(4-methylphenyl)-1-N,4-N,4-N-trinaphthalen-2-ylbenzene-1,4-diamine
CID 158687855
2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158418392
1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 159683586
2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene
CID 157058591
1,8-dimethyldibenzofuran;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;1,8-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;2,7-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;1-methyl-2-(2-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480425
1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran
CID 158243493

Frequently Asked Questions

What is the IUPAC name of methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene?
The IUPAC name of methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene (CID 159275379) is methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene.
What is the SMILES notation for methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene?
The canonical SMILES for methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene is CB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CP(=O)(c1ccccc1)c1ccccc1.Cc1cc(C)c(P(C)(=O)c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.
What is the InChIKey of methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene?
The InChIKey is KYFWLQXWRXIZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25B.C19H25OP.C13H13OP.3C13H10O.2C13H10S/c1-12-8-14(3)18(15(4)9-12)20(7)19-16(5)10-13(2)11-17(19)6;1-12-8-14(3)18(15(4)9-12)21(7,20)19-16(5)10-13(2)11-17(19)6;1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h8-11H,1-7H3;8-11H,1-7H3;2-11H,1H3;5*2-8H,1H3.
What are the key properties of methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene?
methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene has a molecular weight of 1724.07 g/mol, XLogP of 31.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene is sourced from PubChem (CID 159275379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).