CID 158636196

C152H135F3Ir3N9O6Pt-3 — CID 158636196

IUPAC—
SMILESC.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)[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].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1
InChIInChI=1S/C31H32NO2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir.Pt/c1-30(2,3)22-16-20(24-11-7-9-13-28(24)33)15-21(17-22)26-18-23(31(4,5)6)19-27(32-26)25-12-8-10-14-29(25)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;;;;;/h7-14,16-19,33-34H,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-1;2*+1;4*-1;;;;;;;
InChIKeyLXIAEWQUFCIAFH-UHFFFAOYSA-N
MW3012.53 g/mol
LogP37.17
Rot. Bonds12

About CID 158636196

CID 158636196 (PubChem CID 158636196) has the molecular formula C152H135F3Ir3N9O6Pt-3 and a molecular weight of 3012.53 g/mol.

Molecular Properties

Compound NameCID 158636196
PubChem CID158636196
Molecular FormulaC152H135F3Ir3N9O6Pt-3
Molecular Weight3012.53 g/mol
Exact Mass3012.90
IUPAC Name—
SMILESC.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)[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].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1
InChIInChI=1S/C31H32NO2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir.Pt/c1-30(2,3)22-16-20(24-11-7-9-13-28(24)33)15-21(17-22)26-18-23(31(4,5)6)19-27(32-26)25-12-8-10-14-29(25)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;;;;;/h7-14,16-19,33-34H,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-1;2*+1;4*-1;;;;;;;
InChIKeyLXIAEWQUFCIAFH-UHFFFAOYSA-N
XLogP37.17
TPSA194.92 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003012.53
LogP ≤ 537.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 158636196?
The IUPAC name of CID 158636196 (CID 158636196) is not available.
What is the SMILES notation for CID 158636196?
The canonical SMILES for CID 158636196 is C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)[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].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.
What is the InChIKey of CID 158636196?
The InChIKey is LXIAEWQUFCIAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32NO2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir.Pt/c1-30(2,3)22-16-20(24-11-7-9-13-28(24)33)15-21(17-22)26-18-23(31(4,5)6)19-27(32-26)25-12-8-10-14-29(25)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;;;;;/h7-14,16-19,33-34H,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-1;2*+1;4*-1;;;;;;;.
What are the key properties of CID 158636196?
CID 158636196 has a molecular weight of 3012.53 g/mol, XLogP of 37.17, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158636196 is sourced from PubChem (CID 158636196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).