bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride

C38H41Cl2N4O4Ti- — CID 173106502

IUPACbis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.NC(=O)c1ccccc1-c1ccccc1C(N)=O.NC(=O)c1ccccc1-c1ccccc1C(N)=O.[Ti]
InChIInChI=1S/2C14H12N2O2.C10H15.2ClH.Ti/c2*15-13(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)18;1-7-6-10(4,5)9(3)8(7)2;;;/h2*1-8H,(H2,15,17)(H2,16,18);1-5H3;2*1H;/q;;-1;;;
InChIKeyGCLBBTONWLCQMG-UHFFFAOYSA-N
MW736.54 g/mol
LogP7.06
Rot. Bonds6

About bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride

bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 173106502) has the molecular formula C38H41Cl2N4O4Ti- and a molecular weight of 736.54 g/mol. Its IUPAC name is bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Namebis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID173106502
Molecular FormulaC38H41Cl2N4O4Ti-
Molecular Weight736.54 g/mol
Exact Mass735.20
IUPAC Namebis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.NC(=O)c1ccccc1-c1ccccc1C(N)=O.NC(=O)c1ccccc1-c1ccccc1C(N)=O.[Ti]
InChIInChI=1S/2C14H12N2O2.C10H15.2ClH.Ti/c2*15-13(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)18;1-7-6-10(4,5)9(3)8(7)2;;;/h2*1-8H,(H2,15,17)(H2,16,18);1-5H3;2*1H;/q;;-1;;;
InChIKeyGCLBBTONWLCQMG-UHFFFAOYSA-N
XLogP7.06
TPSA172.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.54
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium
CID 173272324
1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride
CID 173106883
naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 91869167
hafnium(4+);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);dibromide
CID 21266938
2-[2-(methoxymethyl)phenyl]benzamide
CID 130398791
2-[2-[1-(2-carbamoylphenyl)-2-methylpropan-2-yl]sulfanyl-2-methylpropyl]benzamide
CID 156768959
ethane;hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene
CID 173301048
2-(2,3,5-tribromophenyl)benzamide
CID 175883829
2-(4,4-dimethylcyclohexen-1-yl)benzamide
CID 68507659
2-(2-pentylphenyl)benzamide
CID 174986965
2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzamide
CID 170876373
2-[2-(sulfanyloxymethyl)phenyl]benzamide
CID 145031545

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride (CID 173106502) is bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride is CC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.NC(=O)c1ccccc1-c1ccccc1C(N)=O.NC(=O)c1ccccc1-c1ccccc1C(N)=O.[Ti].
What is the InChIKey of bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is GCLBBTONWLCQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O2.C10H15.2ClH.Ti/c2*15-13(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)18;1-7-6-10(4,5)9(3)8(7)2;;;/h2*1-8H,(H2,15,17)(H2,16,18);1-5H3;2*1H;/q;;-1;;;.
What are the key properties of bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride?
bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 736.54 g/mol, XLogP of 7.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 173106502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).