CID 159139921

C117H76F12N50O2Pt7 — CID 159139921

IUPAC—
SMILESCC(C)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.CC(C)(c1ccnc(-n2[c-]ncn2)n1)c1ccnc(-n2[c-]ncn2)n1.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1ncnn1-c1nccc(Cc2ccnc(-n3[c-]ncn3)n2)n1.[c-]1ncnn1-c1nccc(Oc2ccnc(-n3[c-]ncn3)n2)n1
InChIInChI=1S/C21H18N4.C19H10F6N6.C19H14N4.C18H8F6N6O.C15H12N10.C13H8N10.C12H6N10O.7Pt/c1-21(2,17-7-3-9-19(15-17)24-13-5-11-22-24)18-8-4-10-20(16-18)25-14-6-12-23-25;20-18(21,22)16-8-14(28-30-16)12-5-1-3-10(26-12)7-11-4-2-6-13(27-11)15-9-17(31-29-15)19(23,24)25;1-5-16(14-18(7-1)22-11-3-9-20-22)13-17-6-2-8-19(15-17)23-12-4-10-21-23;19-17(20,21)13-7-11(27-29-13)9-3-1-5-15(25-9)31-16-6-2-4-10(26-16)12-8-14(30-28-12)18(22,23)24;1-15(2,11-3-5-18-13(22-11)24-9-16-7-20-24)12-4-6-19-14(23-12)25-10-17-8-21-25;1-3-16-12(22-8-14-6-18-22)20-10(1)5-11-2-4-17-13(21-11)23-9-15-7-19-23;1-3-15-11(21-7-13-5-17-21)19-9(1)23-10-2-4-16-12(20-10)22-8-14-6-18-22;;;;;;;/h3-14H,1-2H3;1-6,8-9H,7H2;1-12H,13H2;1-8H;3-8H,1-2H3;1-4,6-7H,5H2;1-6H;;;;;;;/q7*-2;7*+2
InChIKeyQXMJYOSPKIAWCD-UHFFFAOYSA-N
MW3807.76 g/mol
LogP15.50
Rot. Bonds28

About CID 159139921

CID 159139921 (PubChem CID 159139921) has the molecular formula C117H76F12N50O2Pt7 and a molecular weight of 3807.76 g/mol.

Molecular Properties

Compound NameCID 159139921
PubChem CID159139921
Molecular FormulaC117H76F12N50O2Pt7
Molecular Weight3807.76 g/mol
Exact Mass3805.47
IUPAC Name—
SMILESCC(C)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.CC(C)(c1ccnc(-n2[c-]ncn2)n1)c1ccnc(-n2[c-]ncn2)n1.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1ncnn1-c1nccc(Cc2ccnc(-n3[c-]ncn3)n2)n1.[c-]1ncnn1-c1nccc(Oc2ccnc(-n3[c-]ncn3)n2)n1
InChIInChI=1S/C21H18N4.C19H10F6N6.C19H14N4.C18H8F6N6O.C15H12N10.C13H8N10.C12H6N10O.7Pt/c1-21(2,17-7-3-9-19(15-17)24-13-5-11-22-24)18-8-4-10-20(16-18)25-14-6-12-23-25;20-18(21,22)16-8-14(28-30-16)12-5-1-3-10(26-12)7-11-4-2-6-13(27-11)15-9-17(31-29-15)19(23,24)25;1-5-16(14-18(7-1)22-11-3-9-20-22)13-17-6-2-8-19(15-17)23-12-4-10-21-23;19-17(20,21)13-7-11(27-29-13)9-3-1-5-15(25-9)31-16-6-2-4-10(26-16)12-8-14(30-28-12)18(22,23)24;1-15(2,11-3-5-18-13(22-11)24-9-16-7-20-24)12-4-6-19-14(23-12)25-10-17-8-21-25;1-3-16-12(22-8-14-6-18-22)20-10(1)5-11-2-4-17-13(21-11)23-9-15-7-19-23;1-3-15-11(21-7-13-5-17-21)19-9(1)23-10-2-4-16-12(20-10)22-8-14-6-18-22;;;;;;;/h3-14H,1-2H3;1-6,8-9H,7H2;1-12H,13H2;1-8H;3-8H,1-2H3;1-4,6-7H,5H2;1-6H;;;;;;;/q7*-2;7*+2
InChIKeyQXMJYOSPKIAWCD-UHFFFAOYSA-N
XLogP15.50
TPSA588.20 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds28
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003807.76
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

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 159139921?
The IUPAC name of CID 159139921 (CID 159139921) is not available.
What is the SMILES notation for CID 159139921?
The canonical SMILES for CID 159139921 is CC(C)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.CC(C)(c1ccnc(-n2[c-]ncn2)n1)c1ccnc(-n2[c-]ncn2)n1.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1ncnn1-c1nccc(Cc2ccnc(-n3[c-]ncn3)n2)n1.[c-]1ncnn1-c1nccc(Oc2ccnc(-n3[c-]ncn3)n2)n1.
What is the InChIKey of CID 159139921?
The InChIKey is QXMJYOSPKIAWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4.C19H10F6N6.C19H14N4.C18H8F6N6O.C15H12N10.C13H8N10.C12H6N10O.7Pt/c1-21(2,17-7-3-9-19(15-17)24-13-5-11-22-24)18-8-4-10-20(16-18)25-14-6-12-23-25;20-18(21,22)16-8-14(28-30-16)12-5-1-3-10(26-12)7-11-4-2-6-13(27-11)15-9-17(31-29-15)19(23,24)25;1-5-16(14-18(7-1)22-11-3-9-20-22)13-17-6-2-8-19(15-17)23-12-4-10-21-23;19-17(20,21)13-7-11(27-29-13)9-3-1-5-15(25-9)31-16-6-2-4-10(26-16)12-8-14(30-28-12)18(22,23)24;1-15(2,11-3-5-18-13(22-11)24-9-16-7-20-24)12-4-6-19-14(23-12)25-10-17-8-21-25;1-3-16-12(22-8-14-6-18-22)20-10(1)5-11-2-4-17-13(21-11)23-9-15-7-19-23;1-3-15-11(21-7-13-5-17-21)19-9(1)23-10-2-4-16-12(20-10)22-8-14-6-18-22;;;;;;;/h3-14H,1-2H3;1-6,8-9H,7H2;1-12H,13H2;1-8H;3-8H,1-2H3;1-4,6-7H,5H2;1-6H;;;;;;;/q7*-2;7*+2.
What are the key properties of CID 159139921?
CID 159139921 has a molecular weight of 3807.76 g/mol, XLogP of 15.50, 28 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159139921 is sourced from PubChem (CID 159139921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).