CID 161161506

C115H87F7N10O3Pt6-6 — CID 161161506

IUPAC—
SMILESCC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.CCC(C)CC1(OC)c2ccc[c-]c2-c2nccc3cccc1c23.COC1(c2ccc(CCC(C)C)c(OCC(C)C)c2)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cnc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cnc[c-]c2-c2nccc3cncc1c23.FC1(F)c2ncc[c-]c2-c2nccc3cccc1c23.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C32H34NO2.C22H22NO.C17H11FN.2C15H7F2N2.C14H6F2N3.6Pt/c1-21(2)13-14-23-15-16-25(19-29(23)35-20-22(3)4)32(34-5)27-11-7-6-10-26(27)31-30-24(17-18-33-31)9-8-12-28(30)32;1-4-15(2)14-22(24-3)18-10-6-5-9-17(18)21-20-16(12-13-23-21)8-7-11-19(20)22;1-17(18)13-7-3-2-6-12(13)16-15-11(9-10-19-16)5-4-8-14(15)17;16-15(17)11-5-1-3-9-6-8-18-13(12(9)11)10-4-2-7-19-14(10)15;16-15(17)11-3-1-2-9-4-7-19-14(13(9)11)10-5-6-18-8-12(10)15;15-14(16)10-6-17-3-2-9(10)13-12-8(1-4-19-13)5-18-7-11(12)14;;;;;;/h6-9,11-12,15-19,21-22H,13-14,20H2,1-5H3;5-8,10-13,15H,4,14H2,1-3H3;2-5,7-10H,1H3;1-3,5-8H;1-4,6-8H;1,3-7H;;;;;;/q6*-1;;;;;;
InChIKeyIONSWUNJKCMFEZ-UHFFFAOYSA-N
MW2960.48 g/mol
LogP27.20
Rot. Bonds12

About CID 161161506

CID 161161506 (PubChem CID 161161506) has the molecular formula C115H87F7N10O3Pt6-6 and a molecular weight of 2960.48 g/mol.

Molecular Properties

Compound NameCID 161161506
PubChem CID161161506
Molecular FormulaC115H87F7N10O3Pt6-6
Molecular Weight2960.48 g/mol
Exact Mass2958.48
IUPAC Name—
SMILESCC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.CCC(C)CC1(OC)c2ccc[c-]c2-c2nccc3cccc1c23.COC1(c2ccc(CCC(C)C)c(OCC(C)C)c2)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cnc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cnc[c-]c2-c2nccc3cncc1c23.FC1(F)c2ncc[c-]c2-c2nccc3cccc1c23.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C32H34NO2.C22H22NO.C17H11FN.2C15H7F2N2.C14H6F2N3.6Pt/c1-21(2)13-14-23-15-16-25(19-29(23)35-20-22(3)4)32(34-5)27-11-7-6-10-26(27)31-30-24(17-18-33-31)9-8-12-28(30)32;1-4-15(2)14-22(24-3)18-10-6-5-9-17(18)21-20-16(12-13-23-21)8-7-11-19(20)22;1-17(18)13-7-3-2-6-12(13)16-15-11(9-10-19-16)5-4-8-14(15)17;16-15(17)11-5-1-3-9-6-8-18-13(12(9)11)10-4-2-7-19-14(10)15;16-15(17)11-3-1-2-9-4-7-19-14(13(9)11)10-5-6-18-8-12(10)15;15-14(16)10-6-17-3-2-9(10)13-12-8(1-4-19-13)5-18-7-11(12)14;;;;;;/h6-9,11-12,15-19,21-22H,13-14,20H2,1-5H3;5-8,10-13,15H,4,14H2,1-3H3;2-5,7-10H,1H3;1-3,5-8H;1-4,6-8H;1,3-7H;;;;;;/q6*-1;;;;;;
InChIKeyIONSWUNJKCMFEZ-UHFFFAOYSA-N
XLogP27.20
TPSA156.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002960.48
LogP ≤ 527.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 161161506?
The IUPAC name of CID 161161506 (CID 161161506) is not available.
What is the SMILES notation for CID 161161506?
The canonical SMILES for CID 161161506 is CC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.CCC(C)CC1(OC)c2ccc[c-]c2-c2nccc3cccc1c23.COC1(c2ccc(CCC(C)C)c(OCC(C)C)c2)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cnc[c-]c2-c2nccc3cccc1c23.FC1(F)c2cnc[c-]c2-c2nccc3cncc1c23.FC1(F)c2ncc[c-]c2-c2nccc3cccc1c23.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 161161506?
The InChIKey is IONSWUNJKCMFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34NO2.C22H22NO.C17H11FN.2C15H7F2N2.C14H6F2N3.6Pt/c1-21(2)13-14-23-15-16-25(19-29(23)35-20-22(3)4)32(34-5)27-11-7-6-10-26(27)31-30-24(17-18-33-31)9-8-12-28(30)32;1-4-15(2)14-22(24-3)18-10-6-5-9-17(18)21-20-16(12-13-23-21)8-7-11-19(20)22;1-17(18)13-7-3-2-6-12(13)16-15-11(9-10-19-16)5-4-8-14(15)17;16-15(17)11-5-1-3-9-6-8-18-13(12(9)11)10-4-2-7-19-14(10)15;16-15(17)11-3-1-2-9-4-7-19-14(13(9)11)10-5-6-18-8-12(10)15;15-14(16)10-6-17-3-2-9(10)13-12-8(1-4-19-13)5-18-7-11(12)14;;;;;;/h6-9,11-12,15-19,21-22H,13-14,20H2,1-5H3;5-8,10-13,15H,4,14H2,1-3H3;2-5,7-10H,1H3;1-3,5-8H;1-4,6-8H;1,3-7H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 161161506?
CID 161161506 has a molecular weight of 2960.48 g/mol, XLogP of 27.20, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161161506 is sourced from PubChem (CID 161161506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).