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

C35H41O5Ti- — CID 14400222

IUPACcarbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium
SMILESCC(C)O.CC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1.[CH3-].[Ti]
InChIInChI=1S/C31H30O4.C3H8O.CH3.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;1-3(2)4;;/h3-22,27-28,32-33H,1-2H3;3-4H,1-2H3;1H3;/q;;-1;/t27-,28-;;;/m1.../s1
InChIKeyLYFQLLVDJNPSIK-CRMRIEQBSA-N
MW589.58 g/mol
LogP6.21
Rot. Bonds6

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

carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium (PubChem CID 14400222) has the molecular formula C35H41O5Ti- and a molecular weight of 589.58 g/mol. Its IUPAC name is carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium.

Molecular Properties

Compound Namecarbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium
PubChem CID14400222
Molecular FormulaC35H41O5Ti-
Molecular Weight589.58 g/mol
Exact Mass589.24
IUPAC Namecarbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium
SMILESCC(C)O.CC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1.[CH3-].[Ti]
InChIInChI=1S/C31H30O4.C3H8O.CH3.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;1-3(2)4;;/h3-22,27-28,32-33H,1-2H3;3-4H,1-2H3;1H3;/q;;-1;/t27-,28-;;;/m1.../s1
InChIKeyLYFQLLVDJNPSIK-CRMRIEQBSA-N
XLogP6.21
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;propan-2-ol;titanium?
The IUPAC name of carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium (CID 14400222) is carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium.
What is the SMILES notation for carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium?
The canonical SMILES for carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium is CC(C)O.CC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1.[CH3-].[Ti].
What is the InChIKey of carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium?
The InChIKey is LYFQLLVDJNPSIK-CRMRIEQBSA-N. The full InChI is InChI=1S/C31H30O4.C3H8O.CH3.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;1-3(2)4;;/h3-22,27-28,32-33H,1-2H3;3-4H,1-2H3;1H3;/q;;-1;/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;propan-2-ol;titanium?
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium has a molecular weight of 589.58 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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;propan-2-ol;titanium is sourced from PubChem (CID 14400222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).