bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium

C30H14F4N2Ti-12 — CID 162422578

IUPACbis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium
SMILESFc1[c-]c(F)c(-n2cccc2)cc1.Fc1[c-]c(F)c(-n2cccc2)cc1.[Ti].[c-]1[c-][c-][cH-][c-]1.[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/2C10H6F2N.2C5H.Ti/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1-6H;2*1H;/q2*-1;2*-5;
InChIKeyRPVGBPPKWHBFBX-UHFFFAOYSA-N
MW526.32 g/mol
LogP6.32
Rot. Bonds2

About bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium

bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium (PubChem CID 162422578) has the molecular formula C30H14F4N2Ti-12 and a molecular weight of 526.32 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium
PubChem CID162422578
Molecular FormulaC30H14F4N2Ti-12
Molecular Weight526.32 g/mol
Exact Mass526.06
IUPAC Namebis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium
SMILESFc1[c-]c(F)c(-n2cccc2)cc1.Fc1[c-]c(F)c(-n2cccc2)cc1.[Ti].[c-]1[c-][c-][cH-][c-]1.[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/2C10H6F2N.2C5H.Ti/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1-6H;2*1H;/q2*-1;2*-5;
InChIKeyRPVGBPPKWHBFBX-UHFFFAOYSA-N
XLogP6.32
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium (CID 162422578) is bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium is Fc1[c-]c(F)c(-n2cccc2)cc1.Fc1[c-]c(F)c(-n2cccc2)cc1.[Ti].[c-]1[c-][c-][cH-][c-]1.[c-]1[c-][c-][cH-][c-]1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium?
The InChIKey is RPVGBPPKWHBFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H6F2N.2C5H.Ti/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1-6H;2*1H;/q2*-1;2*-5;.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium?
bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium has a molecular weight of 526.32 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);titanium is sourced from PubChem (CID 162422578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).