1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt

C45H43CoO6- — CID 89125385

IUPAC1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt
SMILESCC(=O)Oc1ccc(C(C)(CCCO)c2ccc(O)cc2)cc1.COc1ccc(C(c2cc[c-]cc2)(c2ccccc2)c2ccccc2)cc1.O=[Co]
InChIInChI=1S/C26H21O.C19H22O4.Co.O/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-14(21)23-18-10-6-16(7-11-18)19(2,12-3-13-20)15-4-8-17(22)9-5-15;;/h2-3,5-20H,1H3;4-11,20,22H,3,12-13H2,1-2H3;;/q-1;;;
InChIKeyHWLVUGYPVXDNQW-UHFFFAOYSA-N
MW738.77 g/mol
LogP9.15
Rot. Bonds11

About 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt

1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt (PubChem CID 89125385) has the molecular formula C45H43CoO6- and a molecular weight of 738.77 g/mol. Its IUPAC name is 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt.

Molecular Properties

Compound Name1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt
PubChem CID89125385
Molecular FormulaC45H43CoO6-
Molecular Weight738.77 g/mol
Exact Mass738.24
IUPAC Name1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt
SMILESCC(=O)Oc1ccc(C(C)(CCCO)c2ccc(O)cc2)cc1.COc1ccc(C(c2cc[c-]cc2)(c2ccccc2)c2ccccc2)cc1.O=[Co]
InChIInChI=1S/C26H21O.C19H22O4.Co.O/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-14(21)23-18-10-6-16(7-11-18)19(2,12-3-13-20)15-4-8-17(22)9-5-15;;/h2-3,5-20H,1H3;4-11,20,22H,3,12-13H2,1-2H3;;/q-1;;;
InChIKeyHWLVUGYPVXDNQW-UHFFFAOYSA-N
XLogP9.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 20730190
[4-[2-(4-methoxyphenyl)-1-phenylpropan-2-yl]phenyl] acetate
CID 170110421
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
[4-[(4-methoxyphenyl)-diphenylmethyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate;[4-[(4-methoxyphenyl)-phenylmethyl]phenyl] acetate
CID 161219499
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159467125
ethane;methoxybenzene;phenyl acetate;tungsten(2+)
CID 158968313
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
ethane;methoxybenzene;phenyl acetate;tungsten(2+)
CID 142107588
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
CID 91405269
acetic acid;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] hydrogen carbonate;tungsten
CID 20709048
[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate
CID 67748642
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877

Frequently Asked Questions

What is the IUPAC name of 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt?
The IUPAC name of 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt (CID 89125385) is 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt.
What is the SMILES notation for 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt?
The canonical SMILES for 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt is CC(=O)Oc1ccc(C(C)(CCCO)c2ccc(O)cc2)cc1.COc1ccc(C(c2cc[c-]cc2)(c2ccccc2)c2ccccc2)cc1.O=[Co].
What is the InChIKey of 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt?
The InChIKey is HWLVUGYPVXDNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21O.C19H22O4.Co.O/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-14(21)23-18-10-6-16(7-11-18)19(2,12-3-13-20)15-4-8-17(22)9-5-15;;/h2-3,5-20H,1H3;4-11,20,22H,3,12-13H2,1-2H3;;/q-1;;;.
What are the key properties of 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt?
1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt has a molecular weight of 738.77 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt is sourced from PubChem (CID 89125385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).