carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+)

C34H45N2OZr — CID 177315441

About carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+)

carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+) (PubChem CID 177315441) has the molecular formula C34H45N2OZr and a molecular weight of 588.97 g/mol. Its IUPAC name is carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+).

Molecular Properties

• Compound Name: carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+)
• PubChem CID: 177315441
• Molecular Formula: C34H45N2OZr
• Molecular Weight: 588.97 g/mol
• Exact Mass: 587.26
• IUPAC Name: carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+)
• SMILES: Cc1cc(Cc2cccc(C[N-]c3c(C(C)C)cccc3C(C)C)n2)c(O)c(C2=CCC(C)C2)c1.[CH3-].[CH3-].[Zr+3]
• InChI: InChI=1S/C32H39N2O.2CH3.Zr/c1-20(2)28-11-8-12-29(21(3)4)31(28)33-19-27-10-7-9-26(34-27)18-25-16-23(6)17-30(32(25)35)24-14-13-22(5)15-24;;;/h7-12,14,16-17,20-22,35H,13,15,18-19H2,1-6H3;2*1H3;/q3*-1;+3
• InChIKey: HVEFVXWMMIBVAS-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 47.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.97
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+)?

The IUPAC name of carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+) (CID 177315441) is carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+).

What is the SMILES notation for carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+)?

The canonical SMILES for carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+) is Cc1cc(Cc2cccc(C[N-]c3c(C(C)C)cccc3C(C)C)n2)c(O)c(C2=CCC(C)C2)c1.[CH3-].[CH3-].[Zr+3].

What is the InChIKey of carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+)?

The InChIKey is HVEFVXWMMIBVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2O.2CH3.Zr/c1-20(2)28-11-8-12-29(21(3)4)31(28)33-19-27-10-7-9-26(34-27)18-25-16-23(6)17-30(32(25)35)24-14-13-22(5)15-24;;;/h7-12,14,16-17,20-22,35H,13,15,18-19H2,1-6H3;2*1H3;/q3*-1;+3.

What are the key properties of carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+)?

carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+) has a molecular weight of 588.97 g/mol, XLogP of 9.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[2,6-di(propan-2-yl)phenyl]-[[6-[[2-hydroxy-5-methyl-3-(4-methylcyclopenten-1-yl)phenyl]methyl]-2-pyridinyl]methyl]azanide;zirconium(3+) is sourced from PubChem (CID 177315441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).