benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene

C55H56F6OP2 — CID 158471486

IUPACbenzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene
SMILESCc1cc(C)cc(P(Cc2ccccc2)C(C)(C)C)c1.Cc1cc(P(Cc2ccccc2)c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C23H19F6P.C19H25P.C13H12O/c1-15-8-18(22(24,25)26)12-20(10-15)30(14-17-6-4-3-5-7-17)21-11-16(2)9-19(13-21)23(27,28)29;1-15-11-16(2)13-18(12-15)20(19(3,4)5)14-17-9-7-6-8-10-17;1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h3-13H,14H2,1-2H3;6-13H,14H2,1-5H3;2-10H,1H3
InChIKeyHGKBFGLDABTRMB-UHFFFAOYSA-N
MW908.99 g/mol
LogP16.17
Rot. Bonds9

About benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene

benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene (PubChem CID 158471486) has the molecular formula C55H56F6OP2 and a molecular weight of 908.99 g/mol. Its IUPAC name is benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene.

Molecular Properties

Compound Namebenzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene
PubChem CID158471486
Molecular FormulaC55H56F6OP2
Molecular Weight908.99 g/mol
Exact Mass908.37
IUPAC Namebenzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene
SMILESCc1cc(C)cc(P(Cc2ccccc2)C(C)(C)C)c1.Cc1cc(P(Cc2ccccc2)c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C23H19F6P.C19H25P.C13H12O/c1-15-8-18(22(24,25)26)12-20(10-15)30(14-17-6-4-3-5-7-17)21-11-16(2)9-19(13-21)23(27,28)29;1-15-11-16(2)13-18(12-15)20(19(3,4)5)14-17-9-7-6-8-10-17;1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h3-13H,14H2,1-2H3;6-13H,14H2,1-5H3;2-10H,1H3
InChIKeyHGKBFGLDABTRMB-UHFFFAOYSA-N
XLogP16.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.99
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-2-phenoxybenzene
CID 90950955
tert-butyl-[(4-methylphenyl)methyl]-phenylphosphane
CID 134940623
[3-methyl-5-(trifluoromethyl)phenyl]-diphenylphosphane
CID 19764736
1-methyl-2-(3-phenoxyphenoxy)benzene
CID 91183986
1-(chloromethyl)-3-(2-methylphenoxy)benzene
CID 112594476
benzyl-[2-[benzyl(tert-butyl)phosphanyl]phenyl]-tert-butylphosphane
CID 102459485
N-methyl-6-(2-methylphenoxy)-4-(trifluoromethyl)pyridin-2-amine
CID 102719830
benzyl-bis(4-methoxyphenyl)phosphane
CID 19835460
2-[3-(2-methylphenoxy)phenyl]ethanamine
CID 63942545
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
1-methyl-2-[4-[[4-(2-methylphenoxy)phenyl]methoxymethyl]phenoxy]benzene
CID 67084607

Frequently Asked Questions

What is the IUPAC name of benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene?
The IUPAC name of benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene (CID 158471486) is benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene.
What is the SMILES notation for benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene?
The canonical SMILES for benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene is Cc1cc(C)cc(P(Cc2ccccc2)C(C)(C)C)c1.Cc1cc(P(Cc2ccccc2)c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Cc1ccccc1Oc1ccccc1.
What is the InChIKey of benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene?
The InChIKey is HGKBFGLDABTRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6P.C19H25P.C13H12O/c1-15-8-18(22(24,25)26)12-20(10-15)30(14-17-6-4-3-5-7-17)21-11-16(2)9-19(13-21)23(27,28)29;1-15-11-16(2)13-18(12-15)20(19(3,4)5)14-17-9-7-6-8-10-17;1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h3-13H,14H2,1-2H3;6-13H,14H2,1-5H3;2-10H,1H3.
What are the key properties of benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene?
benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene has a molecular weight of 908.99 g/mol, XLogP of 16.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphane;benzyl-tert-butyl-(3,5-dimethylphenyl)phosphane;1-methyl-2-phenoxybenzene is sourced from PubChem (CID 158471486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).