CID 159225186

C226H172Ir10N36O6S4-10 — CID 159225186

IUPAC—
SMILESC=Cc1ccc(-c2cc3c4c(C)cc[c-]c4n4nc(-n5c(C)ccc5C)cc4n3c2)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cn3c4ccccc4c4c(-n5c(C)nnc5C)cc[c-]c4c3n2)c(C)c1.Cc1cc(C)c2c(c1)c1ccc[c-]c1c1nc(-c3ccccc3C)cn12.Cc1cc[c-]c2c1n1nccc1c1cc(C#N)nn21.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2c2ccsc23)s1.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2n2ccnc23)o1.Cc1ccccc1-c1cc2c3c(nc(C)n3C)c3ccc[c-]c3n2n1.Cc1cn2c(n1)c1[c-]cc(C)c(-c3ncco3)c1c1cccc(C)c12.Cc1cn2c3ccccc3c3c(-c4nccs4)c(C)c[c-]c3c2n1.N#Cc1cn2c3ccc(-c4ccccc4)cc3c3c(-c4ccsn4)cc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H24N5.C28H23N4.C25H13N4S.C24H19N2.C21H17N4.C21H16N3O.C20H14N3S.C18H11N2S2.C17H11N4O.C14H8N5.2C5H8O2.10Ir/c1-16-13-17(2)26(18(3)14-16)23-15-32-24-11-7-6-9-21(24)27-22(28(32)29-23)10-8-12-25(27)33-19(4)30-31-20(33)5;1-5-21-11-13-22(14-12-21)23-15-25-28-18(2)7-6-8-24(28)32-27(30(25)17-23)16-26(29-32)31-19(3)9-10-20(31)4;26-14-18-15-29-23-10-9-17(16-5-2-1-3-6-16)13-21(23)24-19(22-11-12-30-28-22)7-4-8-20(24)25(29)27-18;1-15-12-17(3)23-21(13-15)19-10-6-7-11-20(19)24-25-22(14-26(23)24)18-9-5-4-8-16(18)2;1-13-8-4-5-9-15(13)17-12-19-21-20(22-14(2)24(21)3)16-10-6-7-11-18(16)25(19)23-17;1-12-7-8-16-18(17(12)21-22-9-10-25-21)15-6-4-5-13(2)19(15)24-11-14(3)23-20(16)24;1-12-7-8-15-18(17(12)20-21-9-10-24-20)14-5-3-4-6-16(14)23-11-13(2)22-19(15)23;1-11-6-7-16(22-11)15-10-20-17(19-15)13-5-3-2-4-12(13)14-8-9-21-18(14)20;1-11-6-7-15(22-11)13-10-21-16(19-13)12-4-2-3-5-14(12)20-9-8-18-17(20)21;1-9-3-2-4-12-14(9)19-11(5-6-16-19)13-7-10(8-15)17-18(12)13;2*1-4(6)3-5(2)7;;;;;;;;;;/h6-9,11-15H,1-5H3;5-7,9-17H,1H2,2-4H3;1-7,9-13,15H;4-10,12-14H,1-3H3;4-10,12H,1-3H3;4-7,9-11H,1-3H3;3-7,9-11H,1-2H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;2*3,6H,1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;;
InChIKeyQEGIMRYHDCVAOL-UHFFFAOYSA-N
MW5538.55 g/mol
LogP52.80
Rot. Bonds15

About CID 159225186

CID 159225186 (PubChem CID 159225186) has the molecular formula C226H172Ir10N36O6S4-10 and a molecular weight of 5538.55 g/mol.

Molecular Properties

Compound NameCID 159225186
PubChem CID159225186
Molecular FormulaC226H172Ir10N36O6S4-10
Molecular Weight5538.55 g/mol
Exact Mass5542.95
IUPAC Name—
SMILESC=Cc1ccc(-c2cc3c4c(C)cc[c-]c4n4nc(-n5c(C)ccc5C)cc4n3c2)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cn3c4ccccc4c4c(-n5c(C)nnc5C)cc[c-]c4c3n2)c(C)c1.Cc1cc(C)c2c(c1)c1ccc[c-]c1c1nc(-c3ccccc3C)cn12.Cc1cc[c-]c2c1n1nccc1c1cc(C#N)nn21.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2c2ccsc23)s1.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2n2ccnc23)o1.Cc1ccccc1-c1cc2c3c(nc(C)n3C)c3ccc[c-]c3n2n1.Cc1cn2c(n1)c1[c-]cc(C)c(-c3ncco3)c1c1cccc(C)c12.Cc1cn2c3ccccc3c3c(-c4nccs4)c(C)c[c-]c3c2n1.N#Cc1cn2c3ccc(-c4ccccc4)cc3c3c(-c4ccsn4)cc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H24N5.C28H23N4.C25H13N4S.C24H19N2.C21H17N4.C21H16N3O.C20H14N3S.C18H11N2S2.C17H11N4O.C14H8N5.2C5H8O2.10Ir/c1-16-13-17(2)26(18(3)14-16)23-15-32-24-11-7-6-9-21(24)27-22(28(32)29-23)10-8-12-25(27)33-19(4)30-31-20(33)5;1-5-21-11-13-22(14-12-21)23-15-25-28-18(2)7-6-8-24(28)32-27(30(25)17-23)16-26(29-32)31-19(3)9-10-20(31)4;26-14-18-15-29-23-10-9-17(16-5-2-1-3-6-16)13-21(23)24-19(22-11-12-30-28-22)7-4-8-20(24)25(29)27-18;1-15-12-17(3)23-21(13-15)19-10-6-7-11-20(19)24-25-22(14-26(23)24)18-9-5-4-8-16(18)2;1-13-8-4-5-9-15(13)17-12-19-21-20(22-14(2)24(21)3)16-10-6-7-11-18(16)25(19)23-17;1-12-7-8-16-18(17(12)21-22-9-10-25-21)15-6-4-5-13(2)19(15)24-11-14(3)23-20(16)24;1-12-7-8-15-18(17(12)20-21-9-10-24-20)14-5-3-4-6-16(14)23-11-13(2)22-19(15)23;1-11-6-7-16(22-11)15-10-20-17(19-15)13-5-3-2-4-12(13)14-8-9-21-18(14)20;1-11-6-7-15(22-11)13-10-21-16(19-13)12-4-2-3-5-14(12)20-9-8-18-17(20)21;1-9-3-2-4-12-14(9)19-11(5-6-16-19)13-7-10(8-15)17-18(12)13;2*1-4(6)3-5(2)7;;;;;;;;;;/h6-9,11-15H,1-5H3;5-7,9-17H,1H2,2-4H3;1-7,9-13,15H;4-10,12-14H,1-3H3;4-10,12H,1-3H3;4-7,9-11H,1-3H3;3-7,9-11H,1-2H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;2*3,6H,1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;;
InChIKeyQEGIMRYHDCVAOL-UHFFFAOYSA-N
XLogP52.80
TPSA452.60 Ų
H-Bond Donors2
H-Bond Acceptors46
Rotatable Bonds15
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005538.55
LogP ≤ 552.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1046

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Frequently Asked Questions

What is the IUPAC name of CID 159225186?
The IUPAC name of CID 159225186 (CID 159225186) is not available.
What is the SMILES notation for CID 159225186?
The canonical SMILES for CID 159225186 is C=Cc1ccc(-c2cc3c4c(C)cc[c-]c4n4nc(-n5c(C)ccc5C)cc4n3c2)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cn3c4ccccc4c4c(-n5c(C)nnc5C)cc[c-]c4c3n2)c(C)c1.Cc1cc(C)c2c(c1)c1ccc[c-]c1c1nc(-c3ccccc3C)cn12.Cc1cc[c-]c2c1n1nccc1c1cc(C#N)nn21.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2c2ccsc23)s1.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2n2ccnc23)o1.Cc1ccccc1-c1cc2c3c(nc(C)n3C)c3ccc[c-]c3n2n1.Cc1cn2c(n1)c1[c-]cc(C)c(-c3ncco3)c1c1cccc(C)c12.Cc1cn2c3ccccc3c3c(-c4nccs4)c(C)c[c-]c3c2n1.N#Cc1cn2c3ccc(-c4ccccc4)cc3c3c(-c4ccsn4)cc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159225186?
The InChIKey is QEGIMRYHDCVAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N5.C28H23N4.C25H13N4S.C24H19N2.C21H17N4.C21H16N3O.C20H14N3S.C18H11N2S2.C17H11N4O.C14H8N5.2C5H8O2.10Ir/c1-16-13-17(2)26(18(3)14-16)23-15-32-24-11-7-6-9-21(24)27-22(28(32)29-23)10-8-12-25(27)33-19(4)30-31-20(33)5;1-5-21-11-13-22(14-12-21)23-15-25-28-18(2)7-6-8-24(28)32-27(30(25)17-23)16-26(29-32)31-19(3)9-10-20(31)4;26-14-18-15-29-23-10-9-17(16-5-2-1-3-6-16)13-21(23)24-19(22-11-12-30-28-22)7-4-8-20(24)25(29)27-18;1-15-12-17(3)23-21(13-15)19-10-6-7-11-20(19)24-25-22(14-26(23)24)18-9-5-4-8-16(18)2;1-13-8-4-5-9-15(13)17-12-19-21-20(22-14(2)24(21)3)16-10-6-7-11-18(16)25(19)23-17;1-12-7-8-16-18(17(12)21-22-9-10-25-21)15-6-4-5-13(2)19(15)24-11-14(3)23-20(16)24;1-12-7-8-15-18(17(12)20-21-9-10-24-20)14-5-3-4-6-16(14)23-11-13(2)22-19(15)23;1-11-6-7-16(22-11)15-10-20-17(19-15)13-5-3-2-4-12(13)14-8-9-21-18(14)20;1-11-6-7-15(22-11)13-10-21-16(19-13)12-4-2-3-5-14(12)20-9-8-18-17(20)21;1-9-3-2-4-12-14(9)19-11(5-6-16-19)13-7-10(8-15)17-18(12)13;2*1-4(6)3-5(2)7;;;;;;;;;;/h6-9,11-15H,1-5H3;5-7,9-17H,1H2,2-4H3;1-7,9-13,15H;4-10,12-14H,1-3H3;4-10,12H,1-3H3;4-7,9-11H,1-3H3;3-7,9-11H,1-2H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;2*3,6H,1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;;.
What are the key properties of CID 159225186?
CID 159225186 has a molecular weight of 5538.55 g/mol, XLogP of 52.80, 15 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159225186 is sourced from PubChem (CID 159225186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).