CID 15977819

C34H28F10PtTi — CID 15977819

IUPAC—
SMILESFc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.[C-]#CC(C)(C)C.[C-]#CC(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Pt+2].[Ti+2]
InChIInChI=1S/2C6F5.2C6H9.2C5H5.Pt.Ti/c2*7-2-1-3(8)5(10)6(11)4(2)9;2*1-5-6(2,3)4;2*1-2-4-5-3-1;;/h;;2*2-4H3;2*1-5H;;/q4*-1;;;2*+2
InChIKeyAXPNUZAUIKKJKY-UHFFFAOYSA-N
MW869.52 g/mol
LogP9.65
Rot. Bonds

About CID 15977819

CID 15977819 (PubChem CID 15977819) has the molecular formula C34H28F10PtTi and a molecular weight of 869.52 g/mol.

Molecular Properties

Compound NameCID 15977819
PubChem CID15977819
Molecular FormulaC34H28F10PtTi
Molecular Weight869.52 g/mol
Exact Mass869.12
IUPAC Name—
SMILESFc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.[C-]#CC(C)(C)C.[C-]#CC(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Pt+2].[Ti+2]
InChIInChI=1S/2C6F5.2C6H9.2C5H5.Pt.Ti/c2*7-2-1-3(8)5(10)6(11)4(2)9;2*1-5-6(2,3)4;2*1-2-4-5-3-1;;/h;;2*2-4H3;2*1-5H;;/q4*-1;;;2*+2
InChIKeyAXPNUZAUIKKJKY-UHFFFAOYSA-N
XLogP9.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.52
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 15977819?
The IUPAC name of CID 15977819 (CID 15977819) is not available.
What is the SMILES notation for CID 15977819?
The canonical SMILES for CID 15977819 is Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.[C-]#CC(C)(C)C.[C-]#CC(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Pt+2].[Ti+2].
What is the InChIKey of CID 15977819?
The InChIKey is AXPNUZAUIKKJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6F5.2C6H9.2C5H5.Pt.Ti/c2*7-2-1-3(8)5(10)6(11)4(2)9;2*1-5-6(2,3)4;2*1-2-4-5-3-1;;/h;;2*2-4H3;2*1-5H;;/q4*-1;;;2*+2.
What are the key properties of CID 15977819?
CID 15977819 has a molecular weight of 869.52 g/mol, XLogP of 9.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15977819 is sourced from PubChem (CID 15977819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).