1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium

C17H22Cl2Ti — CID 87713953

IUPAC1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium
SMILESCC1=C(C(C)(C)C2=C(C)CC(Cl)=C2C)C(C)=C(Cl)C1.[Ti]
InChIInChI=1S/C17H22Cl2.Ti/c1-9-7-13(18)11(3)15(9)17(5,6)16-10(2)8-14(19)12(16)4;/h7-8H2,1-6H3;
InChIKeyYTUVUSYZPCABGW-UHFFFAOYSA-N
MW345.14 g/mol
LogP6.48
Rot. Bonds2

About 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium

1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium (PubChem CID 87713953) has the molecular formula C17H22Cl2Ti and a molecular weight of 345.14 g/mol. Its IUPAC name is 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium.

Molecular Properties

Compound Name1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium
PubChem CID87713953
Molecular FormulaC17H22Cl2Ti
Molecular Weight345.14 g/mol
Exact Mass344.06
IUPAC Name1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium
SMILESCC1=C(C(C)(C)C2=C(C)CC(Cl)=C2C)C(C)=C(Cl)C1.[Ti]
InChIInChI=1S/C17H22Cl2.Ti/c1-9-7-13(18)11(3)15(9)17(5,6)16-10(2)8-14(19)12(16)4;/h7-8H2,1-6H3;
InChIKeyYTUVUSYZPCABGW-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.14
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium?
The IUPAC name of 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium (CID 87713953) is 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium.
What is the SMILES notation for 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium?
The canonical SMILES for 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium is CC1=C(C(C)(C)C2=C(C)CC(Cl)=C2C)C(C)=C(Cl)C1.[Ti].
What is the InChIKey of 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium?
The InChIKey is YTUVUSYZPCABGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2.Ti/c1-9-7-13(18)11(3)15(9)17(5,6)16-10(2)8-14(19)12(16)4;/h7-8H2,1-6H3;.
What are the key properties of 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium?
1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium has a molecular weight of 345.14 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2,4-dimethylcyclopenta-1,3-diene;titanium is sourced from PubChem (CID 87713953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).