CID 176812279

C61H57F3N4OPt — CID 176812279

IUPAC—
SMILESCC(C)(C)Cc1cc2c3c(ncnc3c1)-c1[c-]c(-c3cccc4c3nc(-c3[c-]c(C(C)(C)C)cc(C(C)(C)C)c3)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(F)(F)F)ccc3c1O2.[Pt+2]
InChIInChI=1S/C61H57F3N4O.Pt/c1-57(2,3)33-35-25-48-52-51(26-35)69-55-43-23-21-39(61(62,63)64)31-45(43)46(32-47(55)54(52)66-34-65-48)42-19-16-20-50-53(42)67-56(37-27-40(59(7,8)9)29-41(28-37)60(10,11)12)68(50)49-24-22-38(58(4,5)6)30-44(49)36-17-14-13-15-18-36;/h13-27,29-31,34H,33H2,1-12H3;/q-2;+2
InChIKeyXHMDVRSPADZJCM-UHFFFAOYSA-N
MW1114.23 g/mol
LogP16.99
Rot. Bonds5

About CID 176812279

CID 176812279 (PubChem CID 176812279) has the molecular formula C61H57F3N4OPt and a molecular weight of 1114.23 g/mol.

Molecular Properties

Compound NameCID 176812279
PubChem CID176812279
Molecular FormulaC61H57F3N4OPt
Molecular Weight1114.23 g/mol
Exact Mass1113.41
IUPAC Name—
SMILESCC(C)(C)Cc1cc2c3c(ncnc3c1)-c1[c-]c(-c3cccc4c3nc(-c3[c-]c(C(C)(C)C)cc(C(C)(C)C)c3)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(F)(F)F)ccc3c1O2.[Pt+2]
InChIInChI=1S/C61H57F3N4O.Pt/c1-57(2,3)33-35-25-48-52-51(26-35)69-55-43-23-21-39(61(62,63)64)31-45(43)46(32-47(55)54(52)66-34-65-48)42-19-16-20-50-53(42)67-56(37-27-40(59(7,8)9)29-41(28-37)60(10,11)12)68(50)49-24-22-38(58(4,5)6)30-44(49)36-17-14-13-15-18-36;/h13-27,29-31,34H,33H2,1-12H3;/q-2;+2
InChIKeyXHMDVRSPADZJCM-UHFFFAOYSA-N
XLogP16.99
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.23
LogP ≤ 516.99
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 176812279?
The IUPAC name of CID 176812279 (CID 176812279) is not available.
What is the SMILES notation for CID 176812279?
The canonical SMILES for CID 176812279 is CC(C)(C)Cc1cc2c3c(ncnc3c1)-c1[c-]c(-c3cccc4c3nc(-c3[c-]c(C(C)(C)C)cc(C(C)(C)C)c3)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(F)(F)F)ccc3c1O2.[Pt+2].
What is the InChIKey of CID 176812279?
The InChIKey is XHMDVRSPADZJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57F3N4O.Pt/c1-57(2,3)33-35-25-48-52-51(26-35)69-55-43-23-21-39(61(62,63)64)31-45(43)46(32-47(55)54(52)66-34-65-48)42-19-16-20-50-53(42)67-56(37-27-40(59(7,8)9)29-41(28-37)60(10,11)12)68(50)49-24-22-38(58(4,5)6)30-44(49)36-17-14-13-15-18-36;/h13-27,29-31,34H,33H2,1-12H3;/q-2;+2.
What are the key properties of CID 176812279?
CID 176812279 has a molecular weight of 1114.23 g/mol, XLogP of 16.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176812279 is sourced from PubChem (CID 176812279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).