2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol

C58H60MoN2O — CID 171991239

About 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol

2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol (PubChem CID 171991239) has the molecular formula C58H60MoN2O and a molecular weight of 897.07 g/mol. Its IUPAC name is 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol.

Molecular Properties

• Compound Name: 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol
• PubChem CID: 171991239
• Molecular Formula: C58H60MoN2O
• Molecular Weight: 897.07 g/mol
• Exact Mass: 898.38
• IUPAC Name: 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol
• SMILES: CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)c1ccccc1.Cc1ccc(C)[nH]1.Oc1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C30H22O.C12H17N.C10H12.C6H9N.Mo/c31-30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(30)25-19-11-4-12-20-25;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;1-5-3-4-6(2)7-5;/h1-21,31H;5-9H,1-4H3;1,4-8H,2-3H3;3-4,7H,1-2H3
• InChIKey: NMBQDGUKYCRCNQ-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 48.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.07
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol?

The IUPAC name of 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol (CID 171991239) is 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol.

What is the SMILES notation for 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol?

The canonical SMILES for 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol is CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)c1ccccc1.Cc1ccc(C)[nH]1.Oc1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol?

The InChIKey is NMBQDGUKYCRCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O.C12H17N.C10H12.C6H9N.Mo/c31-30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(30)25-19-11-4-12-20-25;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;1-5-3-4-6(2)7-5;/h1-21,31H;5-9H,1-4H3;1,4-8H,2-3H3;3-4,7H,1-2H3;.

What are the key properties of 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol?

2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol has a molecular weight of 897.07 g/mol, XLogP of 16.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol is sourced from PubChem (CID 171991239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).