1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride

C33H34Cl2NOTi- — CID 173106883

IUPAC1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.O=C(Nc1ccccc1-c1ccccc1)c1cccc2ccccc12.[Ti]
InChIInChI=1S/C23H17NO.C10H15.2ClH.Ti/c25-23(21-15-8-12-17-11-4-5-13-19(17)21)24-22-16-7-6-14-20(22)18-9-2-1-3-10-18;1-7-6-10(4,5)9(3)8(7)2;;;/h1-16H,(H,24,25);1-5H3;2*1H;/q;-1;;;
InChIKeyAUOZUSIJSVHQAP-UHFFFAOYSA-N
MW579.41 g/mol
LogP9.71
Rot. Bonds3

About 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride

1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride (PubChem CID 173106883) has the molecular formula C33H34Cl2NOTi- and a molecular weight of 579.41 g/mol. Its IUPAC name is 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride.

Molecular Properties

Compound Name1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride
PubChem CID173106883
Molecular FormulaC33H34Cl2NOTi-
Molecular Weight579.41 g/mol
Exact Mass578.15
IUPAC Name1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.O=C(Nc1ccccc1-c1ccccc1)c1cccc2ccccc12.[Ti]
InChIInChI=1S/C23H17NO.C10H15.2ClH.Ti/c25-23(21-15-8-12-17-11-4-5-13-19(17)21)24-22-16-7-6-14-20(22)18-9-2-1-3-10-18;1-7-6-10(4,5)9(3)8(7)2;;;/h1-16H,(H,24,25);1-5H3;2*1H;/q;-1;;;
InChIKeyAUOZUSIJSVHQAP-UHFFFAOYSA-N
XLogP9.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.41
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 91869167
bis(2-(2-carbamoylphenyl)benzamide);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride
CID 173106502
2-phenyl-N-(2-phenylphenyl)benzamide
CID 2216278
N-(2-iodophenyl)naphthalene-1-carboxamide
CID 11660752
N-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(2-phenylphenyl)phenyl]naphthalene-1-carboxamide
CID 146548407
N-[2-(1-sulfanylethyl)phenyl]naphthalene-1-carboxamide
CID 10686182
N-(2-phenylphenyl)quinoline-4-carboxamide
CID 142724043
N-(2,5-dimethylphenyl)naphthalene-1-carboxamide
CID 1278696
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
2-[[2-oxo-2-(2-phenylanilino)ethyl]amino]-N-phenylbenzamide
CID 9106026
ethane;5-methyl-2-(naphthalene-1-carbonylamino)benzoic acid
CID 143144416
N-(2-chloro-4-iodophenyl)naphthalene-1-carboxamide
CID 1370762

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride?
The IUPAC name of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride (CID 173106883) is 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride.
What is the SMILES notation for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride?
The canonical SMILES for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride is CC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.O=C(Nc1ccccc1-c1ccccc1)c1cccc2ccccc12.[Ti].
What is the InChIKey of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride?
The InChIKey is AUOZUSIJSVHQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO.C10H15.2ClH.Ti/c25-23(21-15-8-12-17-11-4-5-13-19(17)21)24-22-16-7-6-14-20(22)18-9-2-1-3-10-18;1-7-6-10(4,5)9(3)8(7)2;;;/h1-16H,(H,24,25);1-5H3;2*1H;/q;-1;;;.
What are the key properties of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride?
1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride has a molecular weight of 579.41 g/mol, XLogP of 9.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride is sourced from PubChem (CID 173106883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).