CID 165375006

C61H57F3N4OPt-2 — CID 165375006

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4cc(C(F)(F)F)ccc4n5-c4ccccn4)[c-]c3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21.[Pt]
InChIInChI=1S/C61H57F3N4O.Pt/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52;/h14-31H,1-13H3;/q-2;
InChIKeyQVKUKTWNXCSKPS-UHFFFAOYSA-N
MW1114.23 g/mol
LogP15.02
Rot. Bonds3

About CID 165375006

CID 165375006 (PubChem CID 165375006) has the molecular formula C61H57F3N4OPt-2 and a molecular weight of 1114.23 g/mol.

Molecular Properties

Compound NameCID 165375006
PubChem CID165375006
Molecular FormulaC61H57F3N4OPt-2
Molecular Weight1114.23 g/mol
Exact Mass1113.41
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4cc(C(F)(F)F)ccc4n5-c4ccccn4)[c-]c3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21.[Pt]
InChIInChI=1S/C61H57F3N4O.Pt/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52;/h14-31H,1-13H3;/q-2;
InChIKeyQVKUKTWNXCSKPS-UHFFFAOYSA-N
XLogP15.02
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.23
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 165375167
CID 165375167
CID 165375108
CID 165375108
CID 165375257
CID 165375257
CID 165374860
CID 165374860
CID 165374962
CID 165374962
CID 165375055
CID 165375055
CID 165374944
CID 165374944
CID 165374905
CID 165374905
CID 165375085
CID 165375085
CID 165374983
CID 165374983
CID 165375106
CID 165375106
CID 165375176
CID 165375176

Frequently Asked Questions

What is the IUPAC name of CID 165375006?
The IUPAC name of CID 165375006 (CID 165375006) is not available.
What is the SMILES notation for CID 165375006?
The canonical SMILES for CID 165375006 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4cc(C(F)(F)F)ccc4n5-c4ccccn4)[c-]c3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21.[Pt].
What is the InChIKey of CID 165375006?
The InChIKey is QVKUKTWNXCSKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57F3N4O.Pt/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52;/h14-31H,1-13H3;/q-2;.
What are the key properties of CID 165375006?
CID 165375006 has a molecular weight of 1114.23 g/mol, XLogP of 15.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375006 is sourced from PubChem (CID 165375006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).