bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)

C42H56F4Ti — CID 172819800

IUPACbis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)
SMILESCCCCCCCCCCc1ccc(F)[c-]c1F.CCCCCCCCCCc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C16H23F2.2C5H5.Ti/c2*1-2-3-4-5-6-7-8-9-10-14-11-12-15(17)13-16(14)18;2*1-2-4-5-3-1;/h2*11-12H,2-10H2,1H3;2*1-5H;/q4*-1;+4
InChIKeyUKJACXPISFLSBG-UHFFFAOYSA-N
MW684.77 g/mol
LogP13.70
Rot. Bonds18

About bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)

bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+) (PubChem CID 172819800) has the molecular formula C42H56F4Ti and a molecular weight of 684.77 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)
PubChem CID172819800
Molecular FormulaC42H56F4Ti
Molecular Weight684.77 g/mol
Exact Mass684.38
IUPAC Namebis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)
SMILESCCCCCCCCCCc1ccc(F)[c-]c1F.CCCCCCCCCCc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C16H23F2.2C5H5.Ti/c2*1-2-3-4-5-6-7-8-9-10-14-11-12-15(17)13-16(14)18;2*1-2-4-5-3-1;/h2*11-12H,2-10H2,1H3;2*1-5H;/q4*-1;+4
InChIKeyUKJACXPISFLSBG-UHFFFAOYSA-N
XLogP13.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)
CID 154421276
bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+)
CID 139795698
1-fluoro-2-heptylbenzene
CID 20721019
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)
CID 154434822
1,2-dihexylbenzene;hydrate
CID 172833093
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
butan-1-olate;carbanide;bis(cyclopenta-1,3-diene);titanium(4+)
CID 161490731

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+) (CID 172819800) is bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+) is CCCCCCCCCCc1ccc(F)[c-]c1F.CCCCCCCCCCc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)?
The InChIKey is UKJACXPISFLSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H23F2.2C5H5.Ti/c2*1-2-3-4-5-6-7-8-9-10-14-11-12-15(17)13-16(14)18;2*1-2-4-5-3-1;/h2*11-12H,2-10H2,1H3;2*1-5H;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+) has a molecular weight of 684.77 g/mol, XLogP of 13.70, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(1-decyl-2,4-difluorobenzene-3-ide);titanium(4+) is sourced from PubChem (CID 172819800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).