CID 159678045

C188H109F3Ir5N31O3PtS6-5 — CID 159678045

IUPAC—
SMILESCc1[c-]c2c(s1)c1c([nH]c(C)[n+]1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.Cn1n[c-]c2c1c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)sc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)sc3c3ncnn3c12.[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ncsc3c3ccnn3c12.[c-]1nn(-c2ccccc2)c2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)oc3c3c(-c4ccccn4)cnn3c12
InChIInChI=1S/C39H23N6O.C37H23F3N5S.C34H18N5O2S.C29H18N5S.C27H15N6S.C22H11N4S2.5Ir.Pt/c1-3-11-26(12-4-1)43-33-17-8-7-15-28(33)29-21-25(18-19-34(29)43)36-22-30-37-35(24-42-44(37)27-13-5-2-6-14-27)45-38(39(30)46-36)31(23-41-45)32-16-9-10-20-40-32;1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40;1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;1-32-28-22-16-27(35-29(22)25-13-14-30-34(25)26(28)17-31-32)18-7-6-8-19(15-18)33-23-11-4-2-9-20(23)21-10-3-5-12-24(21)33;1-3-10-21-19(8-1)20-9-2-4-11-22(20)31(21)17-6-5-7-18(14-17)32-26-24(15-30-32)33-23(12-13-29-33)27-25(26)28-16-34-27;1-3-7-16-13(5-1)14-6-2-4-8-17(14)25(16)19-11-15-20-18(9-10-27-20)26-22(21(15)28-19)23-12-24-26;;;;;;/h1-23H;3-17,19-20H,1-2H3;2-16H,1H3;2-16H,1H3;1-14,16H;1-8,10-12H;;;;;;/q6*-1;;;;;;/p+1
InChIKeyOTOXGJDCCFEYOC-UHFFFAOYSA-O
MW4255.71 g/mol
LogP46.77
Rot. Bonds14

About CID 159678045

CID 159678045 (PubChem CID 159678045) has the molecular formula C188H109F3Ir5N31O3PtS6-5 and a molecular weight of 4255.71 g/mol.

Molecular Properties

Compound NameCID 159678045
PubChem CID159678045
Molecular FormulaC188H109F3Ir5N31O3PtS6-5
Molecular Weight4255.71 g/mol
Exact Mass4256.54
IUPAC Name—
SMILESCc1[c-]c2c(s1)c1c([nH]c(C)[n+]1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.Cn1n[c-]c2c1c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)sc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)sc3c3ncnn3c12.[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ncsc3c3ccnn3c12.[c-]1nn(-c2ccccc2)c2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)oc3c3c(-c4ccccn4)cnn3c12
InChIInChI=1S/C39H23N6O.C37H23F3N5S.C34H18N5O2S.C29H18N5S.C27H15N6S.C22H11N4S2.5Ir.Pt/c1-3-11-26(12-4-1)43-33-17-8-7-15-28(33)29-21-25(18-19-34(29)43)36-22-30-37-35(24-42-44(37)27-13-5-2-6-14-27)45-38(39(30)46-36)31(23-41-45)32-16-9-10-20-40-32;1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40;1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;1-32-28-22-16-27(35-29(22)25-13-14-30-34(25)26(28)17-31-32)18-7-6-8-19(15-18)33-23-11-4-2-9-20(23)21-10-3-5-12-24(21)33;1-3-10-21-19(8-1)20-9-2-4-11-22(20)31(21)17-6-5-7-18(14-17)32-26-24(15-30-32)33-23(12-13-29-33)27-25(26)28-16-34-27;1-3-7-16-13(5-1)14-6-2-4-8-17(14)25(16)19-11-15-20-18(9-10-27-20)26-22(21(15)28-19)23-12-24-26;;;;;;/h1-23H;3-17,19-20H,1-2H3;2-16H,1H3;2-16H,1H3;1-14,16H;1-8,10-12H;;;;;;/q6*-1;;;;;;/p+1
InChIKeyOTOXGJDCCFEYOC-UHFFFAOYSA-O
XLogP46.77
TPSA310.38 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds14
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004255.71
LogP ≤ 546.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 159678045 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159678045?
The IUPAC name of CID 159678045 (CID 159678045) is not available.
What is the SMILES notation for CID 159678045?
The canonical SMILES for CID 159678045 is Cc1[c-]c2c(s1)c1c([nH]c(C)[n+]1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.Cn1n[c-]c2c1c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)sc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)sc3c3ncnn3c12.[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ncsc3c3ccnn3c12.[c-]1nn(-c2ccccc2)c2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)oc3c3c(-c4ccccn4)cnn3c12.
What is the InChIKey of CID 159678045?
The InChIKey is OTOXGJDCCFEYOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H23N6O.C37H23F3N5S.C34H18N5O2S.C29H18N5S.C27H15N6S.C22H11N4S2.5Ir.Pt/c1-3-11-26(12-4-1)43-33-17-8-7-15-28(33)29-21-25(18-19-34(29)43)36-22-30-37-35(24-42-44(37)27-13-5-2-6-14-27)45-38(39(30)46-36)31(23-41-45)32-16-9-10-20-40-32;1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40;1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;1-32-28-22-16-27(35-29(22)25-13-14-30-34(25)26(28)17-31-32)18-7-6-8-19(15-18)33-23-11-4-2-9-20(23)21-10-3-5-12-24(21)33;1-3-10-21-19(8-1)20-9-2-4-11-22(20)31(21)17-6-5-7-18(14-17)32-26-24(15-30-32)33-23(12-13-29-33)27-25(26)28-16-34-27;1-3-7-16-13(5-1)14-6-2-4-8-17(14)25(16)19-11-15-20-18(9-10-27-20)26-22(21(15)28-19)23-12-24-26;;;;;;/h1-23H;3-17,19-20H,1-2H3;2-16H,1H3;2-16H,1H3;1-14,16H;1-8,10-12H;;;;;;/q6*-1;;;;;;/p+1.
What are the key properties of CID 159678045?
CID 159678045 has a molecular weight of 4255.71 g/mol, XLogP of 46.77, 14 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159678045 is sourced from PubChem (CID 159678045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).