carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol

C33H31HfNO2-2 — CID 154622877

IUPACcarbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol
SMILESCc1ccc(O)c(-c2ccccc2-c2cccc(-c3ccccc3-c3cc(C)ccc3O)n2)c1.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C31H25NO2.2CH3.Hf/c1-20-14-16-30(33)26(18-20)22-8-3-5-10-24(22)28-12-7-13-29(32-28)25-11-6-4-9-23(25)27-19-21(2)15-17-31(27)34;;;/h3-19,33-34H,1-2H3;2*1H3;/q;2*-1;
InChIKeySOJGSKZYMMHQTN-UHFFFAOYSA-N
MW652.11 g/mol
LogP8.68
Rot. Bonds4

About carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol

carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol (PubChem CID 154622877) has the molecular formula C33H31HfNO2-2 and a molecular weight of 652.11 g/mol. Its IUPAC name is carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol.

Molecular Properties

Compound Namecarbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol
PubChem CID154622877
Molecular FormulaC33H31HfNO2-2
Molecular Weight652.11 g/mol
Exact Mass653.18
IUPAC Namecarbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol
SMILESCc1ccc(O)c(-c2ccccc2-c2cccc(-c3ccccc3-c3cc(C)ccc3O)n2)c1.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C31H25NO2.2CH3.Hf/c1-20-14-16-30(33)26(18-20)22-8-3-5-10-24(22)28-12-7-13-29(32-28)25-11-6-4-9-23(25)27-19-21(2)15-17-31(27)34;;;/h3-19,33-34H,1-2H3;2*1H3;/q;2*-1;
InChIKeySOJGSKZYMMHQTN-UHFFFAOYSA-N
XLogP8.68
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.11
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol?
The IUPAC name of carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol (CID 154622877) is carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol.
What is the SMILES notation for carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol?
The canonical SMILES for carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol is Cc1ccc(O)c(-c2ccccc2-c2cccc(-c3ccccc3-c3cc(C)ccc3O)n2)c1.[CH3-].[CH3-].[Hf].
What is the InChIKey of carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol?
The InChIKey is SOJGSKZYMMHQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO2.2CH3.Hf/c1-20-14-16-30(33)26(18-20)22-8-3-5-10-24(22)28-12-7-13-29(32-28)25-11-6-4-9-23(25)27-19-21(2)15-17-31(27)34;;;/h3-19,33-34H,1-2H3;2*1H3;/q;2*-1;.
What are the key properties of carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol?
carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol has a molecular weight of 652.11 g/mol, XLogP of 8.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol is sourced from PubChem (CID 154622877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).