tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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

C128H168Cl2F3I2Mo3N6O3-3 — CID 159040835

About tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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 159040835) has the molecular formula C128H168Cl2F3I2Mo3N6O3-3 and a molecular weight of 2508.32 g/mol. Its IUPAC name is tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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 Name: tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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: 159040835
• Molecular Formula: C128H168Cl2F3I2Mo3N6O3-3
• Molecular Weight: 2508.32 g/mol
• Exact Mass: 2511.78
• IUPAC Name: tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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
• SMILES: CC(C)(C)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.CC(C)(C)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.CC(C)(C)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.Cc1c(Cl)cc2c(c1-c1c(O)c(Cl)cc3c1CCCC3)CCCC2.Cc1c(I)cc2c(c1-c1c(O)c(I)cc3c1CCCC3)CCCC2.Cc1cc2c(c(-c3c(O)c(C(F)(F)F)cc4c3CCCC4)c1C)CCCC2.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1
• InChI: InChI=1S/C23H25F3O.C21H22Cl2O.C21H22I2O.3C10H15N.3C6H8N.3C5H10.3Mo/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;2*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*1-5-3-4-6(2)7-5;3*1-5(2,3)4;;;/h11-12,27H,3-10H2,1-2H3;2*10-11,24H,2-9H2,1H3;3*7-9H,1-6H2;3*3-4H,1-2H3;3*1H,2-4H3;;;/q;;;;;;3*-1
• InChIKey: VPQBYMATLMIGPT-UHFFFAOYSA-N
• XLogP: 35.21
• TPSA: 140.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2508.32
LogP ≤ 5	35.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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 159040835) is tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.CC(C)(C)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.CC(C)(C)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.Cc1c(Cl)cc2c(c1-c1c(O)c(Cl)cc3c1CCCC3)CCCC2.Cc1c(I)cc2c(c1-c1c(O)c(I)cc3c1CCCC3)CCCC2.Cc1cc2c(c(-c3c(O)c(C(F)(F)F)cc4c3CCCC4)c1C)CCCC2.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.

What is the InChIKey of tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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 VPQBYMATLMIGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O.C21H22Cl2O.C21H22I2O.3C10H15N.3C6H8N.3C5H10.3Mo/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;2*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*1-5-3-4-6(2)7-5;3*1-5(2,3)4;;;/h11-12,27H,3-10H2,1-2H3;2*10-11,24H,2-9H2,1H3;3*7-9H,1-6H2;3*3-4H,1-2H3;3*1H,2-4H3;;;/q;;;;;;3*-1;;;;;;.

What are the key properties of tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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 2508.32 g/mol, XLogP of 35.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-adamantylimino(2,2-dimethylpropylidene)molybdenum);3-chloro-1-(3-chloro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris(2,5-dimethylpyrrol-1-ide);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 159040835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).