tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol

C184H223MoN11O4W3-4 — CID 157298900

IUPACtris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.Cc1ccc(C)[n-]1.c1cc[n-]c1.c1cc[n-]c1.c1cc[n-]c1
InChIInChI=1S/3C20H19NO.C18H30O.4C12H17N.4C10H12.C6H8N.3C4H4N.Mo.3W/c3*1-21(2)17-13-18(15-9-5-3-6-10-15)20(22)19(14-17)16-11-7-4-8-12-16;1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;4*1-8(2)10-6-5-7-11(9(3)4)12(10)13;4*1-10(2,3)9-7-5-4-6-8-9;1-5-3-4-6(2)7-5;3*1-2-4-5-3-1;;;;/h3*3-14,22H,1-2H3;10-11,19H,1-9H3;4*5-9H,1-4H3;4*1,4-8H,2-3H3;3-4H,1-2H3;3*1-4H;;;;/q;;;;;;;;;;;;4*-1;;;;
InChIKeyNMHZSTJSPJUREW-UHFFFAOYSA-N
MW3300.34 g/mol
LogP49.30
Rot. Bonds29

About tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol

tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol (PubChem CID 157298900) has the molecular formula C184H223MoN11O4W3-4 and a molecular weight of 3300.34 g/mol. Its IUPAC name is tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol.

Molecular Properties

Compound Nametris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol
PubChem CID157298900
Molecular FormulaC184H223MoN11O4W3-4
Molecular Weight3300.34 g/mol
Exact Mass3300.52
IUPAC Nametris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.Cc1ccc(C)[n-]1.c1cc[n-]c1.c1cc[n-]c1.c1cc[n-]c1
InChIInChI=1S/3C20H19NO.C18H30O.4C12H17N.4C10H12.C6H8N.3C4H4N.Mo.3W/c3*1-21(2)17-13-18(15-9-5-3-6-10-15)20(22)19(14-17)16-11-7-4-8-12-16;1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;4*1-8(2)10-6-5-7-11(9(3)4)12(10)13;4*1-10(2,3)9-7-5-4-6-8-9;1-5-3-4-6(2)7-5;3*1-2-4-5-3-1;;;;/h3*3-14,22H,1-2H3;10-11,19H,1-9H3;4*5-9H,1-4H3;4*1,4-8H,2-3H3;3-4H,1-2H3;3*1-4H;;;;/q;;;;;;;;;;;;4*-1;;;;
InChIKeyNMHZSTJSPJUREW-UHFFFAOYSA-N
XLogP49.30
TPSA196.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003300.34
LogP ≤ 549.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol?
The IUPAC name of tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol (CID 157298900) is tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol.
What is the SMILES notation for tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol?
The canonical SMILES for tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol is CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CC(C)c1cccc(C(C)C)c1N=[W]=CC(C)(C)c1ccccc1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.CN(C)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.Cc1ccc(C)[n-]1.c1cc[n-]c1.c1cc[n-]c1.c1cc[n-]c1.
What is the InChIKey of tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol?
The InChIKey is NMHZSTJSPJUREW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H19NO.C18H30O.4C12H17N.4C10H12.C6H8N.3C4H4N.Mo.3W/c3*1-21(2)17-13-18(15-9-5-3-6-10-15)20(22)19(14-17)16-11-7-4-8-12-16;1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;4*1-8(2)10-6-5-7-11(9(3)4)12(10)13;4*1-10(2,3)9-7-5-4-6-8-9;1-5-3-4-6(2)7-5;3*1-2-4-5-3-1;;;;/h3*3-14,22H,1-2H3;10-11,19H,1-9H3;4*5-9H,1-4H3;4*1,4-8H,2-3H3;3-4H,1-2H3;3*1-4H;;;;/q;;;;;;;;;;;;4*-1;;;;.
What are the key properties of tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol?
tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol has a molecular weight of 3300.34 g/mol, XLogP of 49.30, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(dimethylamino)-2,6-diphenylphenol);2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);tris(pyrrol-1-ide);2,4,6-tritert-butylphenol is sourced from PubChem (CID 157298900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).