[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride

C30H28Cl2OTi — CID 87494760

IUPAC[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride
SMILESCC1=CC(C)=C(c2ccc3ccccc3c2C(O)(c2ccccc2)c2ccccc2)C1.Cl.Cl.[Ti]
InChIInChI=1S/C30H26O.2ClH.Ti/c1-21-19-22(2)28(20-21)27-18-17-23-11-9-10-16-26(23)29(27)30(31,24-12-5-3-6-13-24)25-14-7-4-8-15-25;;;/h3-19,31H,20H2,1-2H3;2*1H;
InChIKeyLZLKEUWHFROUTE-UHFFFAOYSA-N
MW523.33 g/mol
LogP8.09
Rot. Bonds4

About [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride

[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride (PubChem CID 87494760) has the molecular formula C30H28Cl2OTi and a molecular weight of 523.33 g/mol. Its IUPAC name is [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride.

Molecular Properties

Compound Name[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride
PubChem CID87494760
Molecular FormulaC30H28Cl2OTi
Molecular Weight523.33 g/mol
Exact Mass522.10
IUPAC Name[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride
SMILESCC1=CC(C)=C(c2ccc3ccccc3c2C(O)(c2ccccc2)c2ccccc2)C1.Cl.Cl.[Ti]
InChIInChI=1S/C30H26O.2ClH.Ti/c1-21-19-22(2)28(20-21)27-18-17-23-11-9-10-16-26(23)29(27)30(31,24-12-5-3-6-13-24)25-14-7-4-8-15-25;;;/h3-19,31H,20H2,1-2H3;2*1H;
InChIKeyLZLKEUWHFROUTE-UHFFFAOYSA-N
XLogP8.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.33
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride?
The IUPAC name of [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride (CID 87494760) is [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride.
What is the SMILES notation for [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride?
The canonical SMILES for [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride is CC1=CC(C)=C(c2ccc3ccccc3c2C(O)(c2ccccc2)c2ccccc2)C1.Cl.Cl.[Ti].
What is the InChIKey of [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride?
The InChIKey is LZLKEUWHFROUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O.2ClH.Ti/c1-21-19-22(2)28(20-21)27-18-17-23-11-9-10-16-26(23)29(27)30(31,24-12-5-3-6-13-24)25-14-7-4-8-15-25;;;/h3-19,31H,20H2,1-2H3;2*1H;.
What are the key properties of [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride?
[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride has a molecular weight of 523.33 g/mol, XLogP of 8.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-diphenylmethanol;titanium;dihydrochloride is sourced from PubChem (CID 87494760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).