carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)

C33H36O4Ti — CID 138966607

IUPACcarbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)
SMILESCC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/C31H30O4.2CH3.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;;;/h3-22,27-28,32-33H,1-2H3;2*1H3;/q;2*-1;+2/t27-,28-;;;/m1.../s1
InChIKeyZDCJFGFTHTUZAM-CRMRIEQBSA-N
MW544.51 g/mol
LogP6.28
Rot. Bonds6

About carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)

carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+) (PubChem CID 138966607) has the molecular formula C33H36O4Ti and a molecular weight of 544.51 g/mol. Its IUPAC name is carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+).

Molecular Properties

Compound Namecarbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)
PubChem CID138966607
Molecular FormulaC33H36O4Ti
Molecular Weight544.51 g/mol
Exact Mass544.21
IUPAC Namecarbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)
SMILESCC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/C31H30O4.2CH3.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;;;/h3-22,27-28,32-33H,1-2H3;2*1H3;/q;2*-1;+2/t27-,28-;;;/m1.../s1
InChIKeyZDCJFGFTHTUZAM-CRMRIEQBSA-N
XLogP6.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)?
The IUPAC name of carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+) (CID 138966607) is carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+).
What is the SMILES notation for carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)?
The canonical SMILES for carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+) is CC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1.[CH3-].[CH3-].[Ti+2].
What is the InChIKey of carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)?
The InChIKey is ZDCJFGFTHTUZAM-CRMRIEQBSA-N. The full InChI is InChI=1S/C31H30O4.2CH3.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;;;/h3-22,27-28,32-33H,1-2H3;2*1H3;/q;2*-1;+2/t27-,28-;;;/m1.../s1.
What are the key properties of carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)?
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+) has a molecular weight of 544.51 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+) is sourced from PubChem (CID 138966607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).