2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride

C44H63ClMoO3P+ — CID 155643776

IUPAC2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride
SMILESCC(C)c1ccc(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.COc1ccccc1C=[Mo]=O.C[PH+](C)C.Cl
InChIInChI=1S/C33H44O.C8H8O.C3H9P.ClH.Mo.O/c1-19(2)24-14-15-26(29(16-24)21(5)6)27-12-11-13-28(33(27)34)32-30(22(7)8)17-25(20(3)4)18-31(32)23(9)10;1-7-5-3-4-6-8(7)9-2;1-4(2)3;;;/h11-23,34H,1-10H3;1,3-6H,2H3;1-3H3;1H;;/p+1
InChIKeyYFEQHRXBHNTDCY-UHFFFAOYSA-O
MW802.35 g/mol
LogP13.13
Rot. Bonds9

About 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride

2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride (PubChem CID 155643776) has the molecular formula C44H63ClMoO3P+ and a molecular weight of 802.35 g/mol. Its IUPAC name is 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride.

Molecular Properties

Compound Name2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride
PubChem CID155643776
Molecular FormulaC44H63ClMoO3P+
Molecular Weight802.35 g/mol
Exact Mass803.33
IUPAC Name2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride
SMILESCC(C)c1ccc(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.COc1ccccc1C=[Mo]=O.C[PH+](C)C.Cl
InChIInChI=1S/C33H44O.C8H8O.C3H9P.ClH.Mo.O/c1-19(2)24-14-15-26(29(16-24)21(5)6)27-12-11-13-28(33(27)34)32-30(22(7)8)17-25(20(3)4)18-31(32)23(9)10;1-7-5-3-4-6-8(7)9-2;1-4(2)3;;;/h11-23,34H,1-10H3;1,3-6H,2H3;1-3H3;1H;;/p+1
InChIKeyYFEQHRXBHNTDCY-UHFFFAOYSA-O
XLogP13.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.35
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride
CID 159672909
2-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-6-propan-2-ylphenol
CID 136706319
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 174903912
2-[3-[1-(2-methoxyphenyl)ethyl]phenyl]-6-phenylphenol
CID 58238588
2-amino-2-(2-methoxy-5-propan-2-ylphenyl)acetaldehyde
CID 116939012
tetrakis([2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-diphenylphosphanium);bis(palladium)
CID 175358759
4-methoxy-6-propan-2-ylazulene
CID 56627743
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide
CID 163218022
ethane;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene
CID 178128106
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
2-hydroxy-3-methoxy-6-(4-propan-2-ylphenyl)benzaldehyde
CID 59599776
1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene
CID 158244834

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride?
The IUPAC name of 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride (CID 155643776) is 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride.
What is the SMILES notation for 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride?
The canonical SMILES for 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride is CC(C)c1ccc(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.COc1ccccc1C=[Mo]=O.C[PH+](C)C.Cl.
What is the InChIKey of 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride?
The InChIKey is YFEQHRXBHNTDCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44O.C8H8O.C3H9P.ClH.Mo.O/c1-19(2)24-14-15-26(29(16-24)21(5)6)27-12-11-13-28(33(27)34)32-30(22(7)8)17-25(20(3)4)18-31(32)23(9)10;1-7-5-3-4-6-8(7)9-2;1-4(2)3;;;/h11-23,34H,1-10H3;1,3-6H,2H3;1-3H3;1H;;/p+1.
What are the key properties of 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride?
2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride has a molecular weight of 802.35 g/mol, XLogP of 13.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride is sourced from PubChem (CID 155643776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).