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

C16H20Cl2Ti — CID 87608496

IUPAC1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium
SMILESCC1=C(C)C(CCC2=C(Cl)CC(C)=C2C)=C(Cl)C1.[Ti]
InChIInChI=1S/C16H20Cl2.Ti/c1-9-7-15(17)13(11(9)3)5-6-14-12(4)10(2)8-16(14)18;/h5-8H2,1-4H3;
InChIKeyBIOWCWDGPZXXBR-UHFFFAOYSA-N
MW331.11 g/mol
LogP6.23
Rot. Bonds3

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

1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium (PubChem CID 87608496) has the molecular formula C16H20Cl2Ti and a molecular weight of 331.11 g/mol. Its IUPAC name is 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium.

Molecular Properties

Compound Name1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium
PubChem CID87608496
Molecular FormulaC16H20Cl2Ti
Molecular Weight331.11 g/mol
Exact Mass330.04
IUPAC Name1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium
SMILESCC1=C(C)C(CCC2=C(Cl)CC(C)=C2C)=C(Cl)C1.[Ti]
InChIInChI=1S/C16H20Cl2.Ti/c1-9-7-15(17)13(11(9)3)5-6-14-12(4)10(2)8-16(14)18;/h5-8H2,1-4H3;
InChIKeyBIOWCWDGPZXXBR-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.11
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium?
The IUPAC name of 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium (CID 87608496) is 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium.
What is the SMILES notation for 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium?
The canonical SMILES for 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium is CC1=C(C)C(CCC2=C(Cl)CC(C)=C2C)=C(Cl)C1.[Ti].
What is the InChIKey of 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium?
The InChIKey is BIOWCWDGPZXXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2.Ti/c1-9-7-15(17)13(11(9)3)5-6-14-12(4)10(2)8-16(14)18;/h5-8H2,1-4H3;.
What are the key properties of 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium?
1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium has a molecular weight of 331.11 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium is sourced from PubChem (CID 87608496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).