CID 163549927

C131H90F2Ir2N10O2Pt2S2-4 — CID 163549927

IUPAC—
SMILESCC(F)(c1cccc(-c2[c-]c3ccccc3s2)n1)c1cccc(-c2[c-]c3ccccc3s2)n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[Ir].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccccc1
InChIInChI=1S/C28H17FN2S2.C28H19N3.C20H13N2.C19H14NO2.C18H13FN.C18H14N.2Ir.2Pt/c1-28(29,26-14-6-10-20(30-26)24-16-18-8-2-4-12-22(18)32-24)27-15-7-11-21(31-27)25-17-19-9-3-5-13-23(19)33-25;1-2-12-24(13-3-1)31(25-14-8-10-22(20-25)27-16-4-6-18-29-27)26-15-9-11-23(21-26)28-17-5-7-19-30-28;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;;;;/h2-15H,1H3;1-19H;1-13H;2-5,7-12H,1H3,(H,21,22);3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;;;;/q2*-2;4*-1;;;2*+2
InChIKeyKNGLXTHWSPIZNG-UHFFFAOYSA-N
MW2712.95 g/mol
LogP32.75
Rot. Bonds14

About CID 163549927

CID 163549927 (PubChem CID 163549927) has the molecular formula C131H90F2Ir2N10O2Pt2S2-4 and a molecular weight of 2712.95 g/mol.

Molecular Properties

Compound NameCID 163549927
PubChem CID163549927
Molecular FormulaC131H90F2Ir2N10O2Pt2S2-4
Molecular Weight2712.95 g/mol
Exact Mass2712.52
IUPAC Name—
SMILESCC(F)(c1cccc(-c2[c-]c3ccccc3s2)n1)c1cccc(-c2[c-]c3ccccc3s2)n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[Ir].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccccc1
InChIInChI=1S/C28H17FN2S2.C28H19N3.C20H13N2.C19H14NO2.C18H13FN.C18H14N.2Ir.2Pt/c1-28(29,26-14-6-10-20(30-26)24-16-18-8-2-4-12-22(18)32-24)27-15-7-11-21(31-27)25-17-19-9-3-5-13-23(19)33-25;1-2-12-24(13-3-1)31(25-14-8-10-22(20-25)27-16-4-6-18-29-27)26-15-9-11-23(21-26)28-17-5-7-19-30-28;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;;;;/h2-15H,1H3;1-19H;1-13H;2-5,7-12H,1H3,(H,21,22);3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;;;;/q2*-2;4*-1;;;2*+2
InChIKeyKNGLXTHWSPIZNG-UHFFFAOYSA-N
XLogP32.75
TPSA156.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002712.95
LogP ≤ 532.75
H-Bond Donors ≤ 51
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 163549927?
The IUPAC name of CID 163549927 (CID 163549927) is not available.
What is the SMILES notation for CID 163549927?
The canonical SMILES for CID 163549927 is CC(F)(c1cccc(-c2[c-]c3ccccc3s2)n1)c1cccc(-c2[c-]c3ccccc3s2)n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[Ir].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccccc1.
What is the InChIKey of CID 163549927?
The InChIKey is KNGLXTHWSPIZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17FN2S2.C28H19N3.C20H13N2.C19H14NO2.C18H13FN.C18H14N.2Ir.2Pt/c1-28(29,26-14-6-10-20(30-26)24-16-18-8-2-4-12-22(18)32-24)27-15-7-11-21(31-27)25-17-19-9-3-5-13-23(19)33-25;1-2-12-24(13-3-1)31(25-14-8-10-22(20-25)27-16-4-6-18-29-27)26-15-9-11-23(21-26)28-17-5-7-19-30-28;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;;;;/h2-15H,1H3;1-19H;1-13H;2-5,7-12H,1H3,(H,21,22);3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;;;;/q2*-2;4*-1;;;2*+2.
What are the key properties of CID 163549927?
CID 163549927 has a molecular weight of 2712.95 g/mol, XLogP of 32.75, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163549927 is sourced from PubChem (CID 163549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).