CID 171043828

C50H27F3N5OPt- — CID 171043828

IUPAC—
SMILESOc1ccccc1-c1nc2c(-c3[c-]c4cc(c3)-c3cccc(c3)-c3cccc(c3)-c3cccc(c3)-n3c(C(F)(F)F)nc5cnc-4cc53)ccc3c4ccccc4n1c23.[Pt]
InChIInChI=1S/C50H27F3N5O.Pt/c51-50(52,53)49-55-42-27-54-41-26-44(42)57(49)36-13-7-12-32(25-36)30-10-5-8-28(20-30)29-9-6-11-31(21-29)33-22-34(24-35(41)23-33)37-18-19-39-38-14-1-3-16-43(38)58-47(39)46(37)56-48(58)40-15-2-4-17-45(40)59;/h1-23,25-27,59H;/q-1;
InChIKeyYASMSZIJIDWQNT-UHFFFAOYSA-N
MW965.87 g/mol
LogP12.65
Rot. Bonds2

About CID 171043828

CID 171043828 (PubChem CID 171043828) has the molecular formula C50H27F3N5OPt- and a molecular weight of 965.87 g/mol.

Molecular Properties

Compound NameCID 171043828
PubChem CID171043828
Molecular FormulaC50H27F3N5OPt-
Molecular Weight965.87 g/mol
Exact Mass965.18
IUPAC Name—
SMILESOc1ccccc1-c1nc2c(-c3[c-]c4cc(c3)-c3cccc(c3)-c3cccc(c3)-c3cccc(c3)-n3c(C(F)(F)F)nc5cnc-4cc53)ccc3c4ccccc4n1c23.[Pt]
InChIInChI=1S/C50H27F3N5O.Pt/c51-50(52,53)49-55-42-27-54-41-26-44(42)57(49)36-13-7-12-32(25-36)30-10-5-8-28(20-30)29-9-6-11-31(21-29)33-22-34(24-35(41)23-33)37-18-19-39-38-14-1-3-16-43(38)58-47(39)46(37)56-48(58)40-15-2-4-17-45(40)59;/h1-23,25-27,59H;/q-1;
InChIKeyYASMSZIJIDWQNT-UHFFFAOYSA-N
XLogP12.65
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.87
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 171043828?
The IUPAC name of CID 171043828 (CID 171043828) is not available.
What is the SMILES notation for CID 171043828?
The canonical SMILES for CID 171043828 is Oc1ccccc1-c1nc2c(-c3[c-]c4cc(c3)-c3cccc(c3)-c3cccc(c3)-c3cccc(c3)-n3c(C(F)(F)F)nc5cnc-4cc53)ccc3c4ccccc4n1c23.[Pt].
What is the InChIKey of CID 171043828?
The InChIKey is YASMSZIJIDWQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27F3N5O.Pt/c51-50(52,53)49-55-42-27-54-41-26-44(42)57(49)36-13-7-12-32(25-36)30-10-5-8-28(20-30)29-9-6-11-31(21-29)33-22-34(24-35(41)23-33)37-18-19-39-38-14-1-3-16-43(38)58-47(39)46(37)56-48(58)40-15-2-4-17-45(40)59;/h1-23,25-27,59H;/q-1;.
What are the key properties of CID 171043828?
CID 171043828 has a molecular weight of 965.87 g/mol, XLogP of 12.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171043828 is sourced from PubChem (CID 171043828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).