CID 165374946

C61H58F3N4OPt-3 — CID 165374946

IUPAC—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(F)(F)F)ccn4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13.[Pt]
InChIInChI=1S/C61H58F3N4O.Pt/c1-56(2,3)36-27-42-43-28-37(57(4,5)6)30-47(59(10,11)12)54(43)60(53(42)46(29-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-20-16-18-45(60)55(49)67)69-38-21-23-41-40-17-14-15-19-48(40)68(50(41)32-38)52-31-35(25-26-65-52)61(62,63)64;/h14-31,34H,1-13H3;/q-3;
InChIKeySORWRYOCDHMLSH-UHFFFAOYSA-N
MW1115.23 g/mol
LogP16.16
Rot. Bonds3

About CID 165374946

CID 165374946 (PubChem CID 165374946) has the molecular formula C61H58F3N4OPt-3 and a molecular weight of 1115.23 g/mol.

Molecular Properties

Compound NameCID 165374946
PubChem CID165374946
Molecular FormulaC61H58F3N4OPt-3
Molecular Weight1115.23 g/mol
Exact Mass1114.42
IUPAC Name—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(F)(F)F)ccn4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13.[Pt]
InChIInChI=1S/C61H58F3N4O.Pt/c1-56(2,3)36-27-42-43-28-37(57(4,5)6)30-47(59(10,11)12)54(43)60(53(42)46(29-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-20-16-18-45(60)55(49)67)69-38-21-23-41-40-17-14-15-19-48(40)68(50(41)32-38)52-31-35(25-26-65-52)61(62,63)64;/h14-31,34H,1-13H3;/q-3;
InChIKeySORWRYOCDHMLSH-UHFFFAOYSA-N
XLogP16.16
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.23
LogP ≤ 516.16
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 165374946?
The IUPAC name of CID 165374946 (CID 165374946) is not available.
What is the SMILES notation for CID 165374946?
The canonical SMILES for CID 165374946 is CN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(F)(F)F)ccn4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13.[Pt].
What is the InChIKey of CID 165374946?
The InChIKey is SORWRYOCDHMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58F3N4O.Pt/c1-56(2,3)36-27-42-43-28-37(57(4,5)6)30-47(59(10,11)12)54(43)60(53(42)46(29-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-20-16-18-45(60)55(49)67)69-38-21-23-41-40-17-14-15-19-48(40)68(50(41)32-38)52-31-35(25-26-65-52)61(62,63)64;/h14-31,34H,1-13H3;/q-3;.
What are the key properties of CID 165374946?
CID 165374946 has a molecular weight of 1115.23 g/mol, XLogP of 16.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374946 is sourced from PubChem (CID 165374946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).