2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)

C71H101F11Mo2N3O3- — CID 158072597

IUPAC2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)
SMILESC.CC(C)(O)C(F)(F)F.CC(C)(O)C(F)(F)F.CC(C)C.CC(C)C.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)C.CC=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)[n-]1.Cc1cccc(-c2cccc(-c3cccc(C(C)(C)C)c3)c2O)c1
InChIInChI=1S/C23H24O.C12H17N.C6F5N.C6H8N.C5H10.2C4H7F3O.2C4H10.C2H4.CH4.2Mo/c1-16-8-5-9-17(14-16)20-12-7-13-21(22(20)24)18-10-6-11-19(15-18)23(2,3)4;1-8(2)10-6-5-7-11(9(3)4)12(10)13;7-1-2(8)4(10)6(12)5(11)3(1)9;1-5-3-4-6(2)7-5;1-5(2,3)4;2*1-3(2,8)4(5,6)7;2*1-4(2)3;1-2;;;/h5-15,24H,1-4H3;5-9H,1-4H3;;3-4H,1-2H3;1H,2-4H3;2*8H,1-2H3;2*4H,1-3H3;1H,2H3;1H4;;/q;;;-1;;;;;;;;;
InChIKeyNXYJCDLUGZWSAF-UHFFFAOYSA-N
MW1445.46 g/mol
LogP22.97
Rot. Bonds6

About 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)

2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol) (PubChem CID 158072597) has the molecular formula C71H101F11Mo2N3O3- and a molecular weight of 1445.46 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol).

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)
PubChem CID158072597
Molecular FormulaC71H101F11Mo2N3O3-
Molecular Weight1445.46 g/mol
Exact Mass1448.58
IUPAC Name2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)
SMILESC.CC(C)(O)C(F)(F)F.CC(C)(O)C(F)(F)F.CC(C)C.CC(C)C.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)C.CC=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)[n-]1.Cc1cccc(-c2cccc(-c3cccc(C(C)(C)C)c3)c2O)c1
InChIInChI=1S/C23H24O.C12H17N.C6F5N.C6H8N.C5H10.2C4H7F3O.2C4H10.C2H4.CH4.2Mo/c1-16-8-5-9-17(14-16)20-12-7-13-21(22(20)24)18-10-6-11-19(15-18)23(2,3)4;1-8(2)10-6-5-7-11(9(3)4)12(10)13;7-1-2(8)4(10)6(12)5(11)3(1)9;1-5-3-4-6(2)7-5;1-5(2,3)4;2*1-3(2,8)4(5,6)7;2*1-4(2)3;1-2;;;/h5-15,24H,1-4H3;5-9H,1-4H3;;3-4H,1-2H3;1H,2-4H3;2*8H,1-2H3;2*4H,1-3H3;1H,2H3;1H4;;/q;;;-1;;;;;;;;;
InChIKeyNXYJCDLUGZWSAF-UHFFFAOYSA-N
XLogP22.97
TPSA99.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001445.46
LogP ≤ 522.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)?
The IUPAC name of 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol) (CID 158072597) is 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol).
What is the SMILES notation for 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)?
The canonical SMILES for 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol) is C.CC(C)(O)C(F)(F)F.CC(C)(O)C(F)(F)F.CC(C)C.CC(C)C.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)C.CC=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)[n-]1.Cc1cccc(-c2cccc(-c3cccc(C(C)(C)C)c3)c2O)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)?
The InChIKey is NXYJCDLUGZWSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O.C12H17N.C6F5N.C6H8N.C5H10.2C4H7F3O.2C4H10.C2H4.CH4.2Mo/c1-16-8-5-9-17(14-16)20-12-7-13-21(22(20)24)18-10-6-11-19(15-18)23(2,3)4;1-8(2)10-6-5-7-11(9(3)4)12(10)13;7-1-2(8)4(10)6(12)5(11)3(1)9;1-5-3-4-6(2)7-5;1-5(2,3)4;2*1-3(2,8)4(5,6)7;2*1-4(2)3;1-2;;;/h5-15,24H,1-4H3;5-9H,1-4H3;;3-4H,1-2H3;1H,2-4H3;2*8H,1-2H3;2*4H,1-3H3;1H,2H3;1H4;;/q;;;-1;;;;;;;;;.
What are the key properties of 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol)?
2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol) has a molecular weight of 1445.46 g/mol, XLogP of 22.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-6-(3-methylphenyl)phenol;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;ethylidene-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum;methane;bis(2-methylpropane);bis(1,1,1-trifluoro-2-methylpropan-2-ol) is sourced from PubChem (CID 158072597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).