dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)

C42H74Cl2Ti-2 — CID 142725525

IUPACdichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)
SMILESCCCCc1c[c-](CCCC)c(CCCC)c1CCCC.CCCCc1c[c-](CCCC)c(CCCC)c1CCCC.Cl[Ti]Cl
InChIInChI=1S/2C21H37.2ClH.Ti/c2*1-5-9-13-18-17-19(14-10-6-2)21(16-12-8-4)20(18)15-11-7-3;;;/h2*17H,5-16H2,1-4H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyNRKLYQUNYKXQTI-UHFFFAOYSA-L
MW697.83 g/mol
LogP14.93
Rot. Bonds24

About dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)

dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene) (PubChem CID 142725525) has the molecular formula C42H74Cl2Ti-2 and a molecular weight of 697.83 g/mol. Its IUPAC name is dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene).

Molecular Properties

Compound Namedichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)
PubChem CID142725525
Molecular FormulaC42H74Cl2Ti-2
Molecular Weight697.83 g/mol
Exact Mass696.47
IUPAC Namedichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)
SMILESCCCCc1c[c-](CCCC)c(CCCC)c1CCCC.CCCCc1c[c-](CCCC)c(CCCC)c1CCCC.Cl[Ti]Cl
InChIInChI=1S/2C21H37.2ClH.Ti/c2*1-5-9-13-18-17-19(14-10-6-2)21(16-12-8-4)20(18)15-11-7-3;;;/h2*17H,5-16H2,1-4H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyNRKLYQUNYKXQTI-UHFFFAOYSA-L
XLogP14.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.83
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene
CID 158859711
1,2,3,4-tetrabutylbenzene
CID 11220391
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene
CID 158424496
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)
CID 140977386
3,4,5-tributylpyridine
CID 173010708
1,2,3-tributylbenzene;hydrate
CID 172716323
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dihexyl-3-methylbenzene
CID 15920121

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)?
The IUPAC name of dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene) (CID 142725525) is dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene).
What is the SMILES notation for dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)?
The canonical SMILES for dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene) is CCCCc1c[c-](CCCC)c(CCCC)c1CCCC.CCCCc1c[c-](CCCC)c(CCCC)c1CCCC.Cl[Ti]Cl.
What is the InChIKey of dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)?
The InChIKey is NRKLYQUNYKXQTI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H37.2ClH.Ti/c2*1-5-9-13-18-17-19(14-10-6-2)21(16-12-8-4)20(18)15-11-7-3;;;/h2*17H,5-16H2,1-4H3;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)?
dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene) has a molecular weight of 697.83 g/mol, XLogP of 14.93, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene) is sourced from PubChem (CID 142725525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).