1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)

C48H65MoN — CID 166448972

About 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)

1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) (PubChem CID 166448972) has the molecular formula C48H65MoN and a molecular weight of 752.00 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+).

Molecular Properties

• Compound Name: 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)
• PubChem CID: 166448972
• Molecular Formula: C48H65MoN
• Molecular Weight: 752.00 g/mol
• Exact Mass: 753.42
• IUPAC Name: 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)
• SMILES: CC(C)c1cccc(C(C)C)c1N=[Mo+2]=CC(C)(C)c1ccccc1.[CH2-]c1c(C(C)(C)C)cc(C)c(C)c1-c1c([CH2-])c(C(C)(C)C)cc(C)c1C
• InChI: InChI=1S/C26H36.C12H17N.C10H12.Mo/c1-15-13-21(25(7,8)9)19(5)23(17(15)3)24-18(4)16(2)14-22(20(24)6)26(10,11)12;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-10(2,3)9-7-5-4-6-8-9;/h13-14H,5-6H2,1-4,7-12H3;5-9H,1-4H3;1,4-8H,2-3H3;/q-2;;;+2
• InChIKey: IKPBAVADWQXJQF-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.00
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)?

The IUPAC name of 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) (CID 166448972) is 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+).

What is the SMILES notation for 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)?

The canonical SMILES for 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) is CC(C)c1cccc(C(C)C)c1N=[Mo+2]=CC(C)(C)c1ccccc1.[CH2-]c1c(C(C)(C)C)cc(C)c(C)c1-c1c([CH2-])c(C(C)(C)C)cc(C)c1C.

What is the InChIKey of 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)?

The InChIKey is IKPBAVADWQXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36.C12H17N.C10H12.Mo/c1-15-13-21(25(7,8)9)19(5)23(17(15)3)24-18(4)16(2)14-22(20(24)6)26(10,11)12;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-10(2,3)9-7-5-4-6-8-9;/h13-14H,5-6H2,1-4,7-12H3;5-9H,1-4H3;1,4-8H,2-3H3;/q-2;;;+2.

What are the key properties of 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)?

1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) has a molecular weight of 752.00 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(3-tert-butyl-2-methanidyl-5,6-dimethylphenyl)-2-methanidyl-4,5-dimethylbenzene;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) is sourced from PubChem (CID 166448972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).