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

C30H31Cl3Ti — CID 157133759

IUPAC1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride
SMILESCCCc1cc[c-](C(c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C30H31.3ClH.Ti/c1-5-9-25-16-17-29(21-25)30(26-13-6-10-22(2)18-26,27-14-7-11-23(3)19-27)28-15-8-12-24(4)20-28;;;;/h6-8,10-21H,5,9H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyNZQMEPYOECPMAB-UHFFFAOYSA-K
MW545.80 g/mol
LogP-1.32
Rot. Bonds6

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

1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride (PubChem CID 157133759) has the molecular formula C30H31Cl3Ti and a molecular weight of 545.80 g/mol. Its IUPAC name is 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride.

Molecular Properties

Compound Name1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride
PubChem CID157133759
Molecular FormulaC30H31Cl3Ti
Molecular Weight545.80 g/mol
Exact Mass544.10
IUPAC Name1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride
SMILESCCCc1cc[c-](C(c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C30H31.3ClH.Ti/c1-5-9-25-16-17-29(21-25)30(26-13-6-10-22(2)18-26,27-14-7-11-23(3)19-27)28-15-8-12-24(4)20-28;;;;/h6-8,10-21H,5,9H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyNZQMEPYOECPMAB-UHFFFAOYSA-K
XLogP-1.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.80
LogP ≤ 5-1.32
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

titanium(4+);tris(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 160785166
1-[(2-butylcyclopenta-2,4-dien-1-yl)-bis(3-methylphenyl)methyl]-3-methylbenzene;titanium(4+);trichloride
CID 158695069
1-methyl-3-[4-(4-propylphenyl)phenyl]benzene
CID 123480159
1-(3,5-dimethylphenyl)-1-(3-propylphenyl)ethanol
CID 116542790
(2R)-2-(3-methylphenyl)pentan-2-ol
CID 93299051
2,2-diamino-2-(3-methylphenyl)ethanol
CID 174833042
1-methyl-4-[2-(3-propylphenyl)propan-2-yl]benzene
CID 123328001
1,1,2-tris(3-methylphenyl)ethylphosphane
CID 155600016
furan;1-methyl-3-propylbenzene
CID 90871497
1,2-bis(3-methylphenyl)propan-2-ol
CID 60798209
1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene
CID 145400173
benzenethiol;1-tert-butyl-3-methylbenzene
CID 157301000

Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride?
The IUPAC name of 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride (CID 157133759) is 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride.
What is the SMILES notation for 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride?
The canonical SMILES for 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride is CCCc1cc[c-](C(c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride?
The InChIKey is NZQMEPYOECPMAB-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H31.3ClH.Ti/c1-5-9-25-16-17-29(21-25)30(26-13-6-10-22(2)18-26,27-14-7-11-23(3)19-27)28-15-8-12-24(4)20-28;;;;/h6-8,10-21H,5,9H2,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride?
1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride has a molecular weight of 545.80 g/mol, XLogP of -1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-methylphenyl)-(3-propylcyclopenta-2,4-dien-1-yl)methyl]-3-methylbenzene;titanium(4+);trichloride is sourced from PubChem (CID 157133759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).