1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride

C31H33Cl3Ti — CID 158695069

IUPAC1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride
SMILESCCCCc1ccc[c-]1C(c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C31H33.3ClH.Ti/c1-5-6-14-26-15-10-19-30(26)31(27-16-7-11-23(2)20-27,28-17-8-12-24(3)21-28)29-18-9-13-25(4)22-29;;;;/h7-13,15-22H,5-6,14H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyDVIBJFNAZCTQHT-UHFFFAOYSA-K
MW559.83 g/mol
LogP-0.93
Rot. Bonds7

About 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride

1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride (PubChem CID 158695069) has the molecular formula C31H33Cl3Ti and a molecular weight of 559.83 g/mol. Its IUPAC name is 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride.

Molecular Properties

Compound Name1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride
PubChem CID158695069
Molecular FormulaC31H33Cl3Ti
Molecular Weight559.83 g/mol
Exact Mass558.11
IUPAC Name1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride
SMILESCCCCc1ccc[c-]1C(c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C31H33.3ClH.Ti/c1-5-6-14-26-15-10-19-30(26)31(27-16-7-11-23(2)20-27,28-17-8-12-24(3)21-28)29-18-9-13-25(4)22-29;;;;/h7-13,15-22H,5-6,14H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyDVIBJFNAZCTQHT-UHFFFAOYSA-K
XLogP-0.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.83
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
CID 157151014
1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride
CID 157133759
ethane;pentane;1,3-xylene
CID 142052962
1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
CID 79456306
2-(aminomethyl)-2-(3-methylphenyl)hexan-1-ol
CID 106507318
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
pentan-1-amine;1,3-xylene
CID 174917412
(2R)-2-(3-methylphenyl)pentan-2-ol
CID 93299051
2-methyl-2-(3-methylphenyl)propan-1-amine
CID 47002400
1,1,2-tris(3-methylphenyl)ethylphosphane
CID 155600016
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
ethane;1-methyl-3-pentylbenzene
CID 143267779

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride?
The IUPAC name of 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride (CID 158695069) is 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride.
What is the SMILES notation for 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride?
The canonical SMILES for 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride is CCCCc1ccc[c-]1C(c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride?
The InChIKey is DVIBJFNAZCTQHT-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H33.3ClH.Ti/c1-5-6-14-26-15-10-19-30(26)31(27-16-7-11-23(2)20-27,28-17-8-12-24(3)21-28)29-18-9-13-25(4)22-29;;;;/h7-13,15-22H,5-6,14H2,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride?
1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride has a molecular weight of 559.83 g/mol, XLogP of -0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride is sourced from PubChem (CID 158695069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).