C30H22F4N2Ti

C30H22F4N2Ti — CID 170839012

IUPAC—
SMILESFC1=C=C(F)[C-](n2cccc2)C=C1.FC1=C=C(F)[C-](n2cccc2)C=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Ti+2]
InChIInChI=1S/2C10H6F2N.2C5H5.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*1-5H;/q2*-1;;;+2
InChIKeyQHNPPOBPWLEPMT-UHFFFAOYSA-N
MW534.38 g/mol
LogP8.12
Rot. Bonds2

About C30H22F4N2Ti

C30H22F4N2Ti (PubChem CID 170839012) has the molecular formula C30H22F4N2Ti and a molecular weight of 534.38 g/mol.

Molecular Properties

Compound NameC30H22F4N2Ti
PubChem CID170839012
Molecular FormulaC30H22F4N2Ti
Molecular Weight534.38 g/mol
Exact Mass534.12
IUPAC Name—
SMILESFC1=C=C(F)[C-](n2cccc2)C=C1.FC1=C=C(F)[C-](n2cccc2)C=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Ti+2]
InChIInChI=1S/2C10H6F2N.2C5H5.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*1-5H;/q2*-1;;;+2
InChIKeyQHNPPOBPWLEPMT-UHFFFAOYSA-N
XLogP8.12
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.38
LogP ≤ 58.12
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 C30H22F4N2Ti?
The IUPAC name of C30H22F4N2Ti (CID 170839012) is not available.
What is the SMILES notation for C30H22F4N2Ti?
The canonical SMILES for C30H22F4N2Ti is FC1=C=C(F)[C-](n2cccc2)C=C1.FC1=C=C(F)[C-](n2cccc2)C=C1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Ti+2].
What is the InChIKey of C30H22F4N2Ti?
The InChIKey is QHNPPOBPWLEPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H6F2N.2C5H5.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*1-5H;/q2*-1;;;+2.
What are the key properties of C30H22F4N2Ti?
C30H22F4N2Ti has a molecular weight of 534.38 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for C30H22F4N2Ti is sourced from PubChem (CID 170839012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).