tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

C145H180F3I2Mo3N6O3-3 — CID 161349480

IUPACtris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.Cc1c(I)cc2c(c1-c1c(O)c(I)cc3c1CCCC3)CCCC2.Cc1cc2c(c(-c3c(O)c(C(F)(F)F)cc4c3CCCC4)c1C)CCCC2.Cc1cc2c(c(-c3c(O)c(C)cc4c3CCCC4)c1C)CCCC2.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1
InChIInChI=1S/C23H25F3O.C23H28O.C21H22I2O.3C10H15N.3C10H12.3C6H8N.3Mo/c1-13-11-15-7-3-5-9-17(15)20(14(13)2)21-18-10-6-4-8-16(18)12-19(22(21)27)23(24,25)26;1-14-12-17-8-4-6-10-19(17)21(16(14)3)22-20-11-7-5-9-18(20)13-15(2)23(22)24;1-12-17(22)10-13-6-2-4-8-15(13)19(12)20-16-9-5-3-7-14(16)11-18(23)21(20)24;3*11-10-4-7-1-8(5-10)3-9(2-7)6-10;3*1-10(2,3)9-7-5-4-6-8-9;3*1-5-3-4-6(2)7-5;;;/h11-12,27H,3-10H2,1-2H3;12-13,24H,4-11H2,1-3H3;10-11,24H,2-9H2,1H3;3*7-9H,1-6H2;3*1,4-8H,2-3H3;3*3-4H,1-2H3;;;/q;;;;;;;;;3*-1;;;
InChIKeyIPZFSRFEGPHPAE-UHFFFAOYSA-N
MW2653.70 g/mol
LogP37.31
Rot. Bonds12

About tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 161349480) has the molecular formula C145H180F3I2Mo3N6O3-3 and a molecular weight of 2653.70 g/mol. Its IUPAC name is tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Nametris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID161349480
Molecular FormulaC145H180F3I2Mo3N6O3-3
Molecular Weight2653.70 g/mol
Exact Mass2657.93
IUPAC Nametris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.Cc1c(I)cc2c(c1-c1c(O)c(I)cc3c1CCCC3)CCCC2.Cc1cc2c(c(-c3c(O)c(C(F)(F)F)cc4c3CCCC4)c1C)CCCC2.Cc1cc2c(c(-c3c(O)c(C)cc4c3CCCC4)c1C)CCCC2.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1
InChIInChI=1S/C23H25F3O.C23H28O.C21H22I2O.3C10H15N.3C10H12.3C6H8N.3Mo/c1-13-11-15-7-3-5-9-17(15)20(14(13)2)21-18-10-6-4-8-16(18)12-19(22(21)27)23(24,25)26;1-14-12-17-8-4-6-10-19(17)21(16(14)3)22-20-11-7-5-9-18(20)13-15(2)23(22)24;1-12-17(22)10-13-6-2-4-8-15(13)19(12)20-16-9-5-3-7-14(16)11-18(23)21(20)24;3*11-10-4-7-1-8(5-10)3-9(2-7)6-10;3*1-10(2,3)9-7-5-4-6-8-9;3*1-5-3-4-6(2)7-5;;;/h11-12,27H,3-10H2,1-2H3;12-13,24H,4-11H2,1-3H3;10-11,24H,2-9H2,1H3;3*7-9H,1-6H2;3*1,4-8H,2-3H3;3*3-4H,1-2H3;;;/q;;;;;;;;;3*-1;;;
InChIKeyIPZFSRFEGPHPAE-UHFFFAOYSA-N
XLogP37.31
TPSA140.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002653.70
LogP ≤ 537.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 161349480) is tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol is CC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.Cc1c(I)cc2c(c1-c1c(O)c(I)cc3c1CCCC3)CCCC2.Cc1cc2c(c(-c3c(O)c(C(F)(F)F)cc4c3CCCC4)c1C)CCCC2.Cc1cc2c(c(-c3c(O)c(C)cc4c3CCCC4)c1C)CCCC2.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.
What is the InChIKey of tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is IPZFSRFEGPHPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O.C23H28O.C21H22I2O.3C10H15N.3C10H12.3C6H8N.3Mo/c1-13-11-15-7-3-5-9-17(15)20(14(13)2)21-18-10-6-4-8-16(18)12-19(22(21)27)23(24,25)26;1-14-12-17-8-4-6-10-19(17)21(16(14)3)22-20-11-7-5-9-18(20)13-15(2)23(22)24;1-12-17(22)10-13-6-2-4-8-15(13)19(12)20-16-9-5-3-7-14(16)11-18(23)21(20)24;3*11-10-4-7-1-8(5-10)3-9(2-7)6-10;3*1-10(2,3)9-7-5-4-6-8-9;3*1-5-3-4-6(2)7-5;;;/h11-12,27H,3-10H2,1-2H3;12-13,24H,4-11H2,1-3H3;10-11,24H,2-9H2,1H3;3*7-9H,1-6H2;3*1,4-8H,2-3H3;3*3-4H,1-2H3;;;/q;;;;;;;;;3*-1;;;.
What are the key properties of tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 2653.70 g/mol, XLogP of 37.31, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum);tris(2,5-dimethylpyrrol-1-ide);1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;3-iodo-1-(3-iodo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 161349480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).