CID 165374959

C66H60F3N4OPt-3 — CID 165374959

IUPAC—
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3N3[CH-]N(c4ccc(C(F)(F)F)cc4)c4cccc1c43)c1c-2cc(C(C)(C)C)cc1C(C)(C)C.[Pt]
InChIInChI=1S/C66H60F3N4O.Pt/c1-61(2,3)40-32-47-48-33-41(62(4,5)6)35-52(64(10,11)12)59(48)65(58(47)51(34-40)63(7,8)9)49-30-28-44(74-43-27-29-46-45-18-13-14-20-53(45)73(55(46)36-43)57-22-15-16-31-70-57)37-56(49)72-38-71(54-21-17-19-50(65)60(54)72)42-25-23-39(24-26-42)66(67,68)69;/h13-35,38H,1-12H3;/q-3;
InChIKeyPSGVNYVBBBGKOR-UHFFFAOYSA-N
MW1177.30 g/mol
LogP17.86
Rot. Bonds4

About CID 165374959

CID 165374959 (PubChem CID 165374959) has the molecular formula C66H60F3N4OPt-3 and a molecular weight of 1177.30 g/mol.

Molecular Properties

Compound NameCID 165374959
PubChem CID165374959
Molecular FormulaC66H60F3N4OPt-3
Molecular Weight1177.30 g/mol
Exact Mass1176.44
IUPAC Name—
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3N3[CH-]N(c4ccc(C(F)(F)F)cc4)c4cccc1c43)c1c-2cc(C(C)(C)C)cc1C(C)(C)C.[Pt]
InChIInChI=1S/C66H60F3N4O.Pt/c1-61(2,3)40-32-47-48-33-41(62(4,5)6)35-52(64(10,11)12)59(48)65(58(47)51(34-40)63(7,8)9)49-30-28-44(74-43-27-29-46-45-18-13-14-20-53(45)73(55(46)36-43)57-22-15-16-31-70-57)37-56(49)72-38-71(54-21-17-19-50(65)60(54)72)42-25-23-39(24-26-42)66(67,68)69;/h13-35,38H,1-12H3;/q-3;
InChIKeyPSGVNYVBBBGKOR-UHFFFAOYSA-N
XLogP17.86
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.30
LogP ≤ 517.86
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 165374959?
The IUPAC name of CID 165374959 (CID 165374959) is not available.
What is the SMILES notation for CID 165374959?
The canonical SMILES for CID 165374959 is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3N3[CH-]N(c4ccc(C(F)(F)F)cc4)c4cccc1c43)c1c-2cc(C(C)(C)C)cc1C(C)(C)C.[Pt].
What is the InChIKey of CID 165374959?
The InChIKey is PSGVNYVBBBGKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60F3N4O.Pt/c1-61(2,3)40-32-47-48-33-41(62(4,5)6)35-52(64(10,11)12)59(48)65(58(47)51(34-40)63(7,8)9)49-30-28-44(74-43-27-29-46-45-18-13-14-20-53(45)73(55(46)36-43)57-22-15-16-31-70-57)37-56(49)72-38-71(54-21-17-19-50(65)60(54)72)42-25-23-39(24-26-42)66(67,68)69;/h13-35,38H,1-12H3;/q-3;.
What are the key properties of CID 165374959?
CID 165374959 has a molecular weight of 1177.30 g/mol, XLogP of 17.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374959 is sourced from PubChem (CID 165374959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).