bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium

C30H26F4N2Ti — CID 131729299

IUPACbis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium
SMILESC1=CCC=C1.C1=CCC=C1.FC1=C=C(F)C(n2cccc2)C=C1.FC1=C=C(F)C(n2cccc2)C=C1.[Ti]
InChIInChI=1S/2C10H7F2N.2C5H6.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*1-6,10H;2*1-4H,5H2;
InChIKeyVVZVJQPDUIBUIR-UHFFFAOYSA-N
MW538.41 g/mol
LogP8.81
Rot. Bonds2

About bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium

bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium (PubChem CID 131729299) has the molecular formula C30H26F4N2Ti and a molecular weight of 538.41 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium
PubChem CID131729299
Molecular FormulaC30H26F4N2Ti
Molecular Weight538.41 g/mol
Exact Mass538.15
IUPAC Namebis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium
SMILESC1=CCC=C1.C1=CCC=C1.FC1=C=C(F)C(n2cccc2)C=C1.FC1=C=C(F)C(n2cccc2)C=C1.[Ti]
InChIInChI=1S/2C10H7F2N.2C5H6.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*1-6,10H;2*1-4H,5H2;
InChIKeyVVZVJQPDUIBUIR-UHFFFAOYSA-N
XLogP8.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium (CID 131729299) is bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium is C1=CCC=C1.C1=CCC=C1.FC1=C=C(F)C(n2cccc2)C=C1.FC1=C=C(F)C(n2cccc2)C=C1.[Ti].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium?
The InChIKey is VVZVJQPDUIBUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7F2N.2C5H6.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*1-6,10H;2*1-4H,5H2;.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium?
bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium has a molecular weight of 538.41 g/mol, XLogP of 8.81, 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-difluorocyclohexa-2,3,5-trien-1-yl)pyrrole);titanium is sourced from PubChem (CID 131729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).