bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+)

C40H46F4N2O2Ti — CID 19986479

IUPACbis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+)
SMILESO=C(NCCc1ccc(F)[c-]c1F)C1CCCCC1.O=C(NCCc1ccc(F)[c-]c1F)C1CCCCC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C15H18F2NO.2C5H5.Ti/c2*16-13-7-6-11(14(17)10-13)8-9-18-15(19)12-4-2-1-3-5-12;2*1-2-4-5-3-1;/h2*6-7,12H,1-5,8-9H2,(H,18,19);2*1-3H,4H2;/q4*-1;+4
InChIKeyIJPBFHMRJCWQRW-UHFFFAOYSA-N
MW710.68 g/mol
LogP8.62
Rot. Bonds8

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

bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+) (PubChem CID 19986479) has the molecular formula C40H46F4N2O2Ti and a molecular weight of 710.68 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+)
PubChem CID19986479
Molecular FormulaC40H46F4N2O2Ti
Molecular Weight710.68 g/mol
Exact Mass710.30
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+)
SMILESO=C(NCCc1ccc(F)[c-]c1F)C1CCCCC1.O=C(NCCc1ccc(F)[c-]c1F)C1CCCCC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C15H18F2NO.2C5H5.Ti/c2*16-13-7-6-11(14(17)10-13)8-9-18-15(19)12-4-2-1-3-5-12;2*1-2-4-5-3-1;/h2*6-7,12H,1-5,8-9H2,(H,18,19);2*1-3H,4H2;/q4*-1;+4
InChIKeyIJPBFHMRJCWQRW-UHFFFAOYSA-N
XLogP8.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 58.62
H-Bond Donors ≤ 52
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(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+) (CID 19986479) is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+) is O=C(NCCc1ccc(F)[c-]c1F)C1CCCCC1.O=C(NCCc1ccc(F)[c-]c1F)C1CCCCC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+)?
The InChIKey is IJPBFHMRJCWQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18F2NO.2C5H5.Ti/c2*16-13-7-6-11(14(17)10-13)8-9-18-15(19)12-4-2-1-3-5-12;2*1-2-4-5-3-1;/h2*6-7,12H,1-5,8-9H2,(H,18,19);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+) has a molecular weight of 710.68 g/mol, XLogP of 8.62, 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-(2,4-difluorobenzene-3-id-1-yl)ethyl]cyclohexanecarboxamide);titanium(4+) is sourced from PubChem (CID 19986479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).