CID 161320559

C181H150FIr8N31O6S2-8 — CID 161320559

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.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.Cc1cc(C)c(-c2cn3c4ccccc4c4c(-n5c(C)nnc5C)cc[c-]c4c3n2)c(C)c1.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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H24N5.C28H23N4.C23H21FN3O.C22H19N4.C21H17N4.C18H11N2S2.C17H11N4O.C14H8N5.2C5H8O2.8Ir/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;1-11-8-12(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;1-13-10-14(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;1-11-6-7-16(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;7-10,20,23H,1-5H3;5-6,8-12H,1-4H3;4-10,12H,1-3H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;2*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;
InChIKeySPIGMJMUCRBYNI-UHFFFAOYSA-N
MW4476.27 g/mol
LogP40.47
Rot. Bonds12

About CID 161320559

CID 161320559 (PubChem CID 161320559) has the molecular formula C181H150FIr8N31O6S2-8 and a molecular weight of 4476.27 g/mol.

Molecular Properties

Compound NameCID 161320559
PubChem CID161320559
Molecular FormulaC181H150FIr8N31O6S2-8
Molecular Weight4476.27 g/mol
Exact Mass4479.89
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.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.Cc1cc(C)c(-c2cn3c4ccccc4c4c(-n5c(C)nnc5C)cc[c-]c4c3n2)c(C)c1.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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H24N5.C28H23N4.C23H21FN3O.C22H19N4.C21H17N4.C18H11N2S2.C17H11N4O.C14H8N5.2C5H8O2.8Ir/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;1-11-8-12(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;1-13-10-14(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;1-11-6-7-16(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;7-10,20,23H,1-5H3;5-6,8-12H,1-4H3;4-10,12H,1-3H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;2*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;
InChIKeySPIGMJMUCRBYNI-UHFFFAOYSA-N
XLogP40.47
TPSA381.81 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds12
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004476.27
LogP ≤ 540.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161320559?
The IUPAC name of CID 161320559 (CID 161320559) is not available.
What is the SMILES notation for CID 161320559?
The canonical SMILES for CID 161320559 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.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.Cc1cc(C)c(-c2cn3c4ccccc4c4c(-n5c(C)nnc5C)cc[c-]c4c3n2)c(C)c1.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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 161320559?
The InChIKey is SPIGMJMUCRBYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N5.C28H23N4.C23H21FN3O.C22H19N4.C21H17N4.C18H11N2S2.C17H11N4O.C14H8N5.2C5H8O2.8Ir/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;1-11-8-12(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;1-13-10-14(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;1-11-6-7-16(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;7-10,20,23H,1-5H3;5-6,8-12H,1-4H3;4-10,12H,1-3H3;2-4,6-10H,1H3;2-3,5-10H,1H3;2-3,5-7H,1H3;2*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;.
What are the key properties of CID 161320559?
CID 161320559 has a molecular weight of 4476.27 g/mol, XLogP of 40.47, 12 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161320559 is sourced from PubChem (CID 161320559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).