CID 164703658

C39H20F4N4OPt — CID 164703658

IUPAC—
SMILESFc1cc(F)c2[c-]c1Oc1[c-]c(c(F)cc1F)N1[CH-]N(c3ccccc31)C1(c3ccccc3-c3ccccc31)N1[CH-]N2c2ccccc21.[Pt+4]
InChIInChI=1S/C39H20F4N4O.Pt/c40-27-17-29(42)37-19-35(27)44-21-46(33-15-7-5-13-31(33)44)39(25-11-3-1-9-23(25)24-10-2-4-12-26(24)39)47-22-45(32-14-6-8-16-34(32)47)36-20-38(48-37)30(43)18-28(36)41;/h1-18,21-22H;/q-4;+4
InChIKeyMFPMLOJRLJPTIB-UHFFFAOYSA-N
MW831.69 g/mol
LogP9.68
Rot. Bonds

About CID 164703658

CID 164703658 (PubChem CID 164703658) has the molecular formula C39H20F4N4OPt and a molecular weight of 831.69 g/mol.

Molecular Properties

Compound NameCID 164703658
PubChem CID164703658
Molecular FormulaC39H20F4N4OPt
Molecular Weight831.69 g/mol
Exact Mass831.12
IUPAC Name—
SMILESFc1cc(F)c2[c-]c1Oc1[c-]c(c(F)cc1F)N1[CH-]N(c3ccccc31)C1(c3ccccc3-c3ccccc31)N1[CH-]N2c2ccccc21.[Pt+4]
InChIInChI=1S/C39H20F4N4O.Pt/c40-27-17-29(42)37-19-35(27)44-21-46(33-15-7-5-13-31(33)44)39(25-11-3-1-9-23(25)24-10-2-4-12-26(24)39)47-22-45(32-14-6-8-16-34(32)47)36-20-38(48-37)30(43)18-28(36)41;/h1-18,21-22H;/q-4;+4
InChIKeyMFPMLOJRLJPTIB-UHFFFAOYSA-N
XLogP9.68
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.69
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 CID 164703658?
The IUPAC name of CID 164703658 (CID 164703658) is not available.
What is the SMILES notation for CID 164703658?
The canonical SMILES for CID 164703658 is Fc1cc(F)c2[c-]c1Oc1[c-]c(c(F)cc1F)N1[CH-]N(c3ccccc31)C1(c3ccccc3-c3ccccc31)N1[CH-]N2c2ccccc21.[Pt+4].
What is the InChIKey of CID 164703658?
The InChIKey is MFPMLOJRLJPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20F4N4O.Pt/c40-27-17-29(42)37-19-35(27)44-21-46(33-15-7-5-13-31(33)44)39(25-11-3-1-9-23(25)24-10-2-4-12-26(24)39)47-22-45(32-14-6-8-16-34(32)47)36-20-38(48-37)30(43)18-28(36)41;/h1-18,21-22H;/q-4;+4.
What are the key properties of CID 164703658?
CID 164703658 has a molecular weight of 831.69 g/mol, XLogP of 9.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164703658 is sourced from PubChem (CID 164703658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).