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

C32H26F4N2Ti — CID 18972359

IUPACbis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+)
SMILESFc1[c-]c(F)c(Cn2cccc2)cc1.Fc1[c-]c(F)c(Cn2cccc2)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H8F2N.2C5H5.Ti/c2*12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14;2*1-2-4-5-3-1;/h2*1-6H,8H2;2*1-3H,4H2;/q4*-1;+4
InChIKeyCIVNXMJFFFESBG-UHFFFAOYSA-N
MW562.43 g/mol
LogP7.84
Rot. Bonds4

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

bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+) (PubChem CID 18972359) has the molecular formula C32H26F4N2Ti and a molecular weight of 562.43 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+)
PubChem CID18972359
Molecular FormulaC32H26F4N2Ti
Molecular Weight562.43 g/mol
Exact Mass562.15
IUPAC Namebis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+)
SMILESFc1[c-]c(F)c(Cn2cccc2)cc1.Fc1[c-]c(F)c(Cn2cccc2)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H8F2N.2C5H5.Ti/c2*12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14;2*1-2-4-5-3-1;/h2*1-6H,8H2;2*1-3H,4H2;/q4*-1;+4
InChIKeyCIVNXMJFFFESBG-UHFFFAOYSA-N
XLogP7.84
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 57.84
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)methyl]pyrrole);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+) (CID 18972359) is bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+) is Fc1[c-]c(F)c(Cn2cccc2)cc1.Fc1[c-]c(F)c(Cn2cccc2)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+)?
The InChIKey is CIVNXMJFFFESBG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8F2N.2C5H5.Ti/c2*12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14;2*1-2-4-5-3-1;/h2*1-6H,8H2;2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(1-[(2,4-difluorobenzene-3-id-1-yl)methyl]pyrrole);titanium(4+) has a molecular weight of 562.43 g/mol, XLogP of 7.84, 4 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)methyl]pyrrole);titanium(4+) is sourced from PubChem (CID 18972359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).