CID 161157436

C153H135F3Ir3N8O6Pt-2 — CID 161157436

IUPAC—
SMILESC.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2[c-]c(-c3ccccc3O)cc(C(C)(C)C)c2)[c-]c(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1
InChIInChI=1S/C32H32O2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir.Pt/c1-31(2,3)25-17-21(15-23(19-25)27-11-7-9-13-29(27)33)22-16-24(20-26(18-22)32(4,5)6)28-12-8-10-14-30(28)34;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;/h7-14,17-20,33-34H,1-6H3;4-12,14H,13H2,1-3H3;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;;/q-2;2*+1;4*-1;;;;;;;+2
InChIKeyHDFIIIGGZUXMQA-UHFFFAOYSA-N
MW3010.54 g/mol
LogP37.58
Rot. Bonds12

About CID 161157436

CID 161157436 (PubChem CID 161157436) has the molecular formula C153H135F3Ir3N8O6Pt-2 and a molecular weight of 3010.54 g/mol.

Molecular Properties

Compound NameCID 161157436
PubChem CID161157436
Molecular FormulaC153H135F3Ir3N8O6Pt-2
Molecular Weight3010.54 g/mol
Exact Mass3010.90
IUPAC Name—
SMILESC.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2[c-]c(-c3ccccc3O)cc(C(C)(C)C)c2)[c-]c(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1
InChIInChI=1S/C32H32O2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir.Pt/c1-31(2,3)25-17-21(15-23(19-25)27-11-7-9-13-29(27)33)22-16-24(20-26(18-22)32(4,5)6)28-12-8-10-14-30(28)34;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;/h7-14,17-20,33-34H,1-6H3;4-12,14H,13H2,1-3H3;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;;/q-2;2*+1;4*-1;;;;;;;+2
InChIKeyHDFIIIGGZUXMQA-UHFFFAOYSA-N
XLogP37.58
TPSA182.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003010.54
LogP ≤ 537.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161157436?
The IUPAC name of CID 161157436 (CID 161157436) is not available.
What is the SMILES notation for CID 161157436?
The canonical SMILES for CID 161157436 is C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2[c-]c(-c3ccccc3O)cc(C(C)(C)C)c2)[c-]c(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.
What is the InChIKey of CID 161157436?
The InChIKey is HDFIIIGGZUXMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir.Pt/c1-31(2,3)25-17-21(15-23(19-25)27-11-7-9-13-29(27)33)22-16-24(20-26(18-22)32(4,5)6)28-12-8-10-14-30(28)34;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;/h7-14,17-20,33-34H,1-6H3;4-12,14H,13H2,1-3H3;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;;/q-2;2*+1;4*-1;;;;;;;+2.
What are the key properties of CID 161157436?
CID 161157436 has a molecular weight of 3010.54 g/mol, XLogP of 37.58, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161157436 is sourced from PubChem (CID 161157436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).