cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride

C36H33ClO4Ti — CID 156596508

About cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride

cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride (PubChem CID 156596508) has the molecular formula C36H33ClO4Ti and a molecular weight of 612.98 g/mol. Its IUPAC name is cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride
• PubChem CID: 156596508
• Molecular Formula: C36H33ClO4Ti
• Molecular Weight: 612.98 g/mol
• Exact Mass: 612.15
• IUPAC Name: cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride
• SMILES: CC1(C)O[C@@H](C([O-])(c2ccccc2)c2ccccc2)[C@H](C([O-])(c2ccccc2)c2ccccc2)O1.[Cl-].[Ti+4].c1cc[cH-]c1
• InChI: InChI=1S/C31H28O4.C5H5.ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;1-2-4-5-3-1;;/h3-22,27-28H,1-2H3;1-5H;1H;/q-2;-1;;+4/p-1/t27-,28-;;;/m1.../s1
• InChIKey: ZNASWHXUMKLPQE-CRMRIEQBSA-M
• XLogP: 2.52
• TPSA: 64.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.98
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride?

The IUPAC name of cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride (CID 156596508) is cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride.

What is the SMILES notation for cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride?

The canonical SMILES for cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride is CC1(C)O[C@@H](C([O-])(c2ccccc2)c2ccccc2)[C@H](C([O-])(c2ccccc2)c2ccccc2)O1.[Cl-].[Ti+4].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride?

The InChIKey is ZNASWHXUMKLPQE-CRMRIEQBSA-M. The full InChI is InChI=1S/C31H28O4.C5H5.ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;1-2-4-5-3-1;;/h3-22,27-28H,1-2H3;1-5H;1H;/q-2;-1;;+4/p-1/t27-,28-;;;/m1.../s1.

What are the key properties of cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride?

cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride has a molecular weight of 612.98 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride is sourced from PubChem (CID 156596508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).