bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)

C30H30F4N2O4Ti — CID 19086542

IUPACbis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)
SMILESCC(C)NC(=O)Oc1ccc(F)[c-]c1F.CC(C)NC(=O)Oc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C10H10F2NO2.2C5H5.Ti/c2*1-6(2)13-10(14)15-9-4-3-7(11)5-8(9)12;2*1-2-4-5-3-1;/h2*3-4,6H,1-2H3,(H,13,14);2*1-3H,4H2;/q4*-1;+4
InChIKeyQONPVKUSZAERPE-UHFFFAOYSA-N
MW606.44 g/mol
LogP7.13
Rot. Bonds4

About bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)

bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+) (PubChem CID 19086542) has the molecular formula C30H30F4N2O4Ti and a molecular weight of 606.44 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)
PubChem CID19086542
Molecular FormulaC30H30F4N2O4Ti
Molecular Weight606.44 g/mol
Exact Mass606.16
IUPAC Namebis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)
SMILESCC(C)NC(=O)Oc1ccc(F)[c-]c1F.CC(C)NC(=O)Oc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C10H10F2NO2.2C5H5.Ti/c2*1-6(2)13-10(14)15-9-4-3-7(11)5-8(9)12;2*1-2-4-5-3-1;/h2*3-4,6H,1-2H3,(H,13,14);2*1-3H,4H2;/q4*-1;+4
InChIKeyQONPVKUSZAERPE-UHFFFAOYSA-N
XLogP7.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.44
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+) (CID 19086542) is bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+) is CC(C)NC(=O)Oc1ccc(F)[c-]c1F.CC(C)NC(=O)Oc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)?
The InChIKey is QONPVKUSZAERPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10F2NO2.2C5H5.Ti/c2*1-6(2)13-10(14)15-9-4-3-7(11)5-8(9)12;2*1-2-4-5-3-1;/h2*3-4,6H,1-2H3,(H,13,14);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+)?
bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+) has a molecular weight of 606.44 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis((2,4-difluorobenzene-3-id-1-yl) N-propan-2-ylcarbamate);titanium(4+) is sourced from PubChem (CID 19086542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).