2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium

C31H46Cl2N2O2Ti — CID 159653137

IUPAC2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1C(C(N)=O)(C(N)=O)c1c(C(C)(C)C)cccc1C(C)(C)C.Cl[Ti]Cl
InChIInChI=1S/C31H46N2O2.2ClH.Ti/c1-27(2,3)19-15-13-16-20(28(4,5)6)23(19)31(25(32)34,26(33)35)24-21(29(7,8)9)17-14-18-22(24)30(10,11)12;;;/h13-18H,1-12H3,(H2,32,34)(H2,33,35);2*1H;/q;;;+2/p-2
InChIKeyMRVGHSHPQUGUFS-UHFFFAOYSA-L
MW597.49 g/mol
LogP7.51
Rot. Bonds4

About 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium

2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium (PubChem CID 159653137) has the molecular formula C31H46Cl2N2O2Ti and a molecular weight of 597.49 g/mol. Its IUPAC name is 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium.

Molecular Properties

Compound Name2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium
PubChem CID159653137
Molecular FormulaC31H46Cl2N2O2Ti
Molecular Weight597.49 g/mol
Exact Mass596.24
IUPAC Name2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1C(C(N)=O)(C(N)=O)c1c(C(C)(C)C)cccc1C(C)(C)C.Cl[Ti]Cl
InChIInChI=1S/C31H46N2O2.2ClH.Ti/c1-27(2,3)19-15-13-16-20(28(4,5)6)23(19)31(25(32)34,26(33)35)24-21(29(7,8)9)17-14-18-22(24)30(10,11)12;;;/h13-18H,1-12H3,(H2,32,34)(H2,33,35);2*1H;/q;;;+2/p-2
InChIKeyMRVGHSHPQUGUFS-UHFFFAOYSA-L
XLogP7.51
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.49
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium?
The IUPAC name of 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium (CID 159653137) is 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium.
What is the SMILES notation for 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium?
The canonical SMILES for 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium is CC(C)(C)c1cccc(C(C)(C)C)c1C(C(N)=O)(C(N)=O)c1c(C(C)(C)C)cccc1C(C)(C)C.Cl[Ti]Cl.
What is the InChIKey of 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium?
The InChIKey is MRVGHSHPQUGUFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H46N2O2.2ClH.Ti/c1-27(2,3)19-15-13-16-20(28(4,5)6)23(19)31(25(32)34,26(33)35)24-21(29(7,8)9)17-14-18-22(24)30(10,11)12;;;/h13-18H,1-12H3,(H2,32,34)(H2,33,35);2*1H;/q;;;+2/p-2.
What are the key properties of 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium?
2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium has a molecular weight of 597.49 g/mol, XLogP of 7.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,6-ditert-butylphenyl)propanediamide;dichlorotitanium is sourced from PubChem (CID 159653137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).