1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)

C68H58O2Ti — CID 134902738

IUPAC1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)
SMILESOc1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.Oc1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.[CH2-]C1CCCCC1[CH2-].[Ti+2]
InChIInChI=1S/2C30H22O.C8H14.Ti/c2*31-30-28(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;1-7-5-3-4-6-8(7)2;/h2*1-21,31H;7-8H,1-6H2;/q;;-2;+2
InChIKeyUVTIXSXIVNHUKC-UHFFFAOYSA-N
MW955.08 g/mol
LogP18.58
Rot. Bonds8

About 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)

1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+) (PubChem CID 134902738) has the molecular formula C68H58O2Ti and a molecular weight of 955.08 g/mol. Its IUPAC name is 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+).

Molecular Properties

Compound Name1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)
PubChem CID134902738
Molecular FormulaC68H58O2Ti
Molecular Weight955.08 g/mol
Exact Mass954.39
IUPAC Name1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)
SMILESOc1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.Oc1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.[CH2-]C1CCCCC1[CH2-].[Ti+2]
InChIInChI=1S/2C30H22O.C8H14.Ti/c2*31-30-28(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;1-7-5-3-4-6-8(7)2;/h2*1-21,31H;7-8H,1-6H2;/q;;-2;+2
InChIKeyUVTIXSXIVNHUKC-UHFFFAOYSA-N
XLogP18.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.08
LogP ≤ 518.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-2-cyclopentyl-6-phenylphenol
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CID 158976886
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CID 19931086
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CID 142137438
2-cyclopentyl-1,4-diphenylnaphthalene
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6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene
CID 12023823
bis(2,6-diphenylphenol);methanidylbenzene;titanium(2+)
CID 134902847
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CID 15267343

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)?
The IUPAC name of 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+) (CID 134902738) is 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+).
What is the SMILES notation for 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)?
The canonical SMILES for 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+) is Oc1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.Oc1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.[CH2-]C1CCCCC1[CH2-].[Ti+2].
What is the InChIKey of 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)?
The InChIKey is UVTIXSXIVNHUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H22O.C8H14.Ti/c2*31-30-28(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;1-7-5-3-4-6-8(7)2;/h2*1-21,31H;7-8H,1-6H2;/q;;-2;+2.
What are the key properties of 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+)?
1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+) has a molecular weight of 955.08 g/mol, XLogP of 18.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethanidylcyclohexane;bis(2,3,5,6-tetraphenylphenol);titanium(2+) is sourced from PubChem (CID 134902738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).