diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride

C28H30Cl2OTi — CID 87493829

IUPACdiphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride
SMILESCC1=C(C)C(C)C(c2ccccc2C(O)(c2ccccc2)c2ccccc2)=C1C.Cl.Cl.[Ti]
InChIInChI=1S/C28H28O.2ClH.Ti/c1-19-20(2)22(4)27(21(19)3)25-17-11-12-18-26(25)28(29,23-13-7-5-8-14-23)24-15-9-6-10-16-24;;;/h5-18,21,29H,1-4H3;2*1H;
InChIKeyZILZRBCQVICNGC-UHFFFAOYSA-N
MW501.32 g/mol
LogP7.57
Rot. Bonds4

About diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride

diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride (PubChem CID 87493829) has the molecular formula C28H30Cl2OTi and a molecular weight of 501.32 g/mol. Its IUPAC name is diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride.

Molecular Properties

Compound Namediphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride
PubChem CID87493829
Molecular FormulaC28H30Cl2OTi
Molecular Weight501.32 g/mol
Exact Mass500.12
IUPAC Namediphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride
SMILESCC1=C(C)C(C)C(c2ccccc2C(O)(c2ccccc2)c2ccccc2)=C1C.Cl.Cl.[Ti]
InChIInChI=1S/C28H28O.2ClH.Ti/c1-19-20(2)22(4)27(21(19)3)25-17-11-12-18-26(25)28(29,23-13-7-5-8-14-23)24-15-9-6-10-16-24;;;/h5-18,21,29H,1-4H3;2*1H;
InChIKeyZILZRBCQVICNGC-UHFFFAOYSA-N
XLogP7.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.32
LogP ≤ 57.57
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 diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride?
The IUPAC name of diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride (CID 87493829) is diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride.
What is the SMILES notation for diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride?
The canonical SMILES for diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride is CC1=C(C)C(C)C(c2ccccc2C(O)(c2ccccc2)c2ccccc2)=C1C.Cl.Cl.[Ti].
What is the InChIKey of diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride?
The InChIKey is ZILZRBCQVICNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O.2ClH.Ti/c1-19-20(2)22(4)27(21(19)3)25-17-11-12-18-26(25)28(29,23-13-7-5-8-14-23)24-15-9-6-10-16-24;;;/h5-18,21,29H,1-4H3;2*1H;.
What are the key properties of diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride?
diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride has a molecular weight of 501.32 g/mol, XLogP of 7.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride is sourced from PubChem (CID 87493829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).