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

C20H28Cl2Ti — CID 87867186

IUPAC3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium
SMILESCCCCC1=CCC(Cl)=C1CCC1=C(Cl)CC=C1CCCC.[Ti]
InChIInChI=1S/C20H28Cl2.Ti/c1-3-5-7-15-9-13-19(21)17(15)11-12-18-16(8-6-4-2)10-14-20(18)22;/h9-10H,3-8,11-14H2,1-2H3;
InChIKeyNXWRFMNJIFECQB-UHFFFAOYSA-N
MW387.22 g/mol
LogP7.79
Rot. Bonds9

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

3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium (PubChem CID 87867186) has the molecular formula C20H28Cl2Ti and a molecular weight of 387.22 g/mol. Its IUPAC name is 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium.

Molecular Properties

Compound Name3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium
PubChem CID87867186
Molecular FormulaC20H28Cl2Ti
Molecular Weight387.22 g/mol
Exact Mass386.10
IUPAC Name3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium
SMILESCCCCC1=CCC(Cl)=C1CCC1=C(Cl)CC=C1CCCC.[Ti]
InChIInChI=1S/C20H28Cl2.Ti/c1-3-5-7-15-9-13-19(21)17(15)11-12-18-16(8-6-4-2)10-14-20(18)22;/h9-10H,3-8,11-14H2,1-2H3;
InChIKeyNXWRFMNJIFECQB-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium?
The IUPAC name of 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium (CID 87867186) is 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium.
What is the SMILES notation for 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium?
The canonical SMILES for 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium is CCCCC1=CCC(Cl)=C1CCC1=C(Cl)CC=C1CCCC.[Ti].
What is the InChIKey of 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium?
The InChIKey is NXWRFMNJIFECQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2.Ti/c1-3-5-7-15-9-13-19(21)17(15)11-12-18-16(8-6-4-2)10-14-20(18)22;/h9-10H,3-8,11-14H2,1-2H3;.
What are the key properties of 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium?
3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium has a molecular weight of 387.22 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium is sourced from PubChem (CID 87867186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).