bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)

C32H30F8N2O2Ti — CID 19986452

IUPACbis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)
SMILESCCCC(=O)NCc1c(F)c(F)[c-]c(F)c1F.CCCC(=O)NCc1c(F)c(F)[c-]c(F)c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H10F4NO.2C5H5.Ti/c2*1-2-3-9(17)16-5-6-10(14)7(12)4-8(13)11(6)15;2*1-2-4-5-3-1;/h2*2-3,5H2,1H3,(H,16,17);2*1-3H,4H2;/q4*-1;+4
InChIKeyGIYNQBBZTDIWFG-UHFFFAOYSA-N
MW674.45 g/mol
LogP7.53
Rot. Bonds8

About bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)

bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+) (PubChem CID 19986452) has the molecular formula C32H30F8N2O2Ti and a molecular weight of 674.45 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)
PubChem CID19986452
Molecular FormulaC32H30F8N2O2Ti
Molecular Weight674.45 g/mol
Exact Mass674.17
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)
SMILESCCCC(=O)NCc1c(F)c(F)[c-]c(F)c1F.CCCC(=O)NCc1c(F)c(F)[c-]c(F)c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H10F4NO.2C5H5.Ti/c2*1-2-3-9(17)16-5-6-10(14)7(12)4-8(13)11(6)15;2*1-2-4-5-3-1;/h2*2-3,5H2,1H3,(H,16,17);2*1-3H,4H2;/q4*-1;+4
InChIKeyGIYNQBBZTDIWFG-UHFFFAOYSA-N
XLogP7.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.45
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+) (CID 19986452) is bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+) is CCCC(=O)NCc1c(F)c(F)[c-]c(F)c1F.CCCC(=O)NCc1c(F)c(F)[c-]c(F)c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)?
The InChIKey is GIYNQBBZTDIWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10F4NO.2C5H5.Ti/c2*1-2-3-9(17)16-5-6-10(14)7(12)4-8(13)11(6)15;2*1-2-4-5-3-1;/h2*2-3,5H2,1H3,(H,16,17);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+) has a molecular weight of 674.45 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(N-[(2,3,5,6-tetrafluorobenzene-4-id-1-yl)methyl]butanamide);titanium(4+) is sourced from PubChem (CID 19986452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).