hafnium;methanidylbenzene;phenylmethanol

C28H29HfO-3 — CID 18688147

IUPAChafnium;methanidylbenzene;phenylmethanol
SMILESOCc1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C7H8O.3C7H7.Hf/c8-6-7-4-2-1-3-5-7;3*1-7-5-3-2-4-6-7;/h1-5,8H,6H2;3*2-6H,1H2;/q;3*-1;
InChIKeyQBWMMGBFLMXAOS-UHFFFAOYSA-N
MW560.03 g/mol
LogP6.78
Rot. Bonds1

About hafnium;methanidylbenzene;phenylmethanol

hafnium;methanidylbenzene;phenylmethanol (PubChem CID 18688147) has the molecular formula C28H29HfO-3 and a molecular weight of 560.03 g/mol. Its IUPAC name is hafnium;methanidylbenzene;phenylmethanol.

Molecular Properties

Compound Namehafnium;methanidylbenzene;phenylmethanol
PubChem CID18688147
Molecular FormulaC28H29HfO-3
Molecular Weight560.03 g/mol
Exact Mass561.17
IUPAC Namehafnium;methanidylbenzene;phenylmethanol
SMILESOCc1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C7H8O.3C7H7.Hf/c8-6-7-4-2-1-3-5-7;3*1-7-5-3-2-4-6-7;/h1-5,8H,6H2;3*2-6H,1H2;/q;3*-1;
InChIKeyQBWMMGBFLMXAOS-UHFFFAOYSA-N
XLogP6.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 hafnium;methanidylbenzene;phenylmethanol?
The IUPAC name of hafnium;methanidylbenzene;phenylmethanol (CID 18688147) is hafnium;methanidylbenzene;phenylmethanol.
What is the SMILES notation for hafnium;methanidylbenzene;phenylmethanol?
The canonical SMILES for hafnium;methanidylbenzene;phenylmethanol is OCc1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].
What is the InChIKey of hafnium;methanidylbenzene;phenylmethanol?
The InChIKey is QBWMMGBFLMXAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.3C7H7.Hf/c8-6-7-4-2-1-3-5-7;3*1-7-5-3-2-4-6-7;/h1-5,8H,6H2;3*2-6H,1H2;/q;3*-1;.
What are the key properties of hafnium;methanidylbenzene;phenylmethanol?
hafnium;methanidylbenzene;phenylmethanol has a molecular weight of 560.03 g/mol, XLogP of 6.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium;methanidylbenzene;phenylmethanol is sourced from PubChem (CID 18688147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).