CID 158696140

C173H146FIr8N29O8S2-8 — CID 158696140

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1=NC2c3[c-]cc(F)c(-c4c(C)cc(C)cc4C)c3-c3ncn(C)c3C2O1.Cc1cc(C)c(-c2cc[c-]c3c2n2ccnc2c2cc(C)nn32)c(C)c1.Cc1cc2n(n1)c1[c-]ccc(-c3cccc(C)c3C)c1c1cc(C)nn12.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(-c3ccccc3)cc1n1c(C)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H21FN3O.2C22H19N4.C21H17N4.C21H16N3.C18H11N2S2.C17H11N4O.C14H8N5.3C5H8O2.8Ir/c1-11-8-12(2)17(13(3)9-11)19-16(24)7-6-15-18(19)21-22(27(5)10-25-21)23-20(15)26-14(4)28-23;1-13-7-5-8-17(16(13)4)18-9-6-10-19-22(18)20-11-14(2)23-26(20)21-12-15(3)24-25(19)21;1-13-10-14(2)20(15(3)11-13)17-6-5-7-18-21(17)25-9-8-23-22(25)19-12-16(4)24-26(18)19;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;1-14-13-23-20-11-8-15(2)24(20)19-12-17(16-6-4-3-5-7-16)9-10-18(19)21(23)22-14;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;3*1-4(6)3-5(2)7;;;;;;;;/h7-10,20,23H,1-5H3;5-9,11-12H,1-4H3;5-6,8-12H,1-4H3;4-10,12H,1-3H3;3-9,11-13H,1-2H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;3*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;
InChIKeyJSDSWQDHABFBDL-UHFFFAOYSA-N
MW4380.13 g/mol
LogP38.37
Rot. Bonds10

About CID 158696140

CID 158696140 (PubChem CID 158696140) has the molecular formula C173H146FIr8N29O8S2-8 and a molecular weight of 4380.13 g/mol.

Molecular Properties

Compound NameCID 158696140
PubChem CID158696140
Molecular FormulaC173H146FIr8N29O8S2-8
Molecular Weight4380.13 g/mol
Exact Mass4383.84
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1=NC2c3[c-]cc(F)c(-c4c(C)cc(C)cc4C)c3-c3ncn(C)c3C2O1.Cc1cc(C)c(-c2cc[c-]c3c2n2ccnc2c2cc(C)nn32)c(C)c1.Cc1cc2n(n1)c1[c-]ccc(-c3cccc(C)c3C)c1c1cc(C)nn12.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(-c3ccccc3)cc1n1c(C)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H21FN3O.2C22H19N4.C21H17N4.C21H16N3.C18H11N2S2.C17H11N4O.C14H8N5.3C5H8O2.8Ir/c1-11-8-12(2)17(13(3)9-11)19-16(24)7-6-15-18(19)21-22(27(5)10-25-21)23-20(15)26-14(4)28-23;1-13-7-5-8-17(16(13)4)18-9-6-10-19-22(18)20-11-14(2)23-26(20)21-12-15(3)24-25(19)21;1-13-10-14(2)20(15(3)11-13)17-6-5-7-18-21(17)25-9-8-23-22(25)19-12-16(4)24-26(18)19;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;1-14-13-23-20-11-8-15(2)24(20)19-12-17(16-6-4-3-5-7-16)9-10-18(19)21(23)22-14;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;3*1-4(6)3-5(2)7;;;;;;;;/h7-10,20,23H,1-5H3;5-9,11-12H,1-4H3;5-6,8-12H,1-4H3;4-10,12H,1-3H3;3-9,11-13H,1-2H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;3*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;
InChIKeyJSDSWQDHABFBDL-UHFFFAOYSA-N
XLogP38.37
TPSA400.77 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds10
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004380.13
LogP ≤ 538.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158696140?
The IUPAC name of CID 158696140 (CID 158696140) is not available.
What is the SMILES notation for CID 158696140?
The canonical SMILES for CID 158696140 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1=NC2c3[c-]cc(F)c(-c4c(C)cc(C)cc4C)c3-c3ncn(C)c3C2O1.Cc1cc(C)c(-c2cc[c-]c3c2n2ccnc2c2cc(C)nn32)c(C)c1.Cc1cc2n(n1)c1[c-]ccc(-c3cccc(C)c3C)c1c1cc(C)nn12.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(-c3ccccc3)cc1n1c(C)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158696140?
The InChIKey is JSDSWQDHABFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN3O.2C22H19N4.C21H17N4.C21H16N3.C18H11N2S2.C17H11N4O.C14H8N5.3C5H8O2.8Ir/c1-11-8-12(2)17(13(3)9-11)19-16(24)7-6-15-18(19)21-22(27(5)10-25-21)23-20(15)26-14(4)28-23;1-13-7-5-8-17(16(13)4)18-9-6-10-19-22(18)20-11-14(2)23-26(20)21-12-15(3)24-25(19)21;1-13-10-14(2)20(15(3)11-13)17-6-5-7-18-21(17)25-9-8-23-22(25)19-12-16(4)24-26(18)19;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;1-14-13-23-20-11-8-15(2)24(20)19-12-17(16-6-4-3-5-7-16)9-10-18(19)21(23)22-14;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;3*1-4(6)3-5(2)7;;;;;;;;/h7-10,20,23H,1-5H3;5-9,11-12H,1-4H3;5-6,8-12H,1-4H3;4-10,12H,1-3H3;3-9,11-13H,1-2H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;3*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;.
What are the key properties of CID 158696140?
CID 158696140 has a molecular weight of 4380.13 g/mol, XLogP of 38.37, 10 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158696140 is sourced from PubChem (CID 158696140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).