CID 158404317

C130H127F3Ir3N7O6Pt-3 — CID 158404317

IUPAC—
SMILESC.C.C.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)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(C(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1
InChIInChI=1S/C30H32N2O2.C25H20N.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.4CH4.3Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-3-9-19(10-4-1)25(20-11-5-2-6-12-20)21-15-16-26-18-22-13-7-8-14-23(22)24(26)17-21;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;;;;;;;;/h7-18,33-34H,1-6H3;1-17,25H,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;4*1H4;;;;/q;+1;4*-1;;;;;;;;;;
InChIKeyRBVLEDIVEGPTOA-UHFFFAOYSA-N
MW2712.21 g/mol
LogP32.90
Rot. Bonds11

About CID 158404317

CID 158404317 (PubChem CID 158404317) has the molecular formula C130H127F3Ir3N7O6Pt-3 and a molecular weight of 2712.21 g/mol.

Molecular Properties

Compound NameCID 158404317
PubChem CID158404317
Molecular FormulaC130H127F3Ir3N7O6Pt-3
Molecular Weight2712.21 g/mol
Exact Mass2712.84
IUPAC Name—
SMILESC.C.C.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)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(C(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1
InChIInChI=1S/C30H32N2O2.C25H20N.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.4CH4.3Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-3-9-19(10-4-1)25(20-11-5-2-6-12-20)21-15-16-26-18-22-13-7-8-14-23(22)24(26)17-21;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;;;;;;;;/h7-18,33-34H,1-6H3;1-17,25H,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;4*1H4;;;;/q;+1;4*-1;;;;;;;;;;
InChIKeyRBVLEDIVEGPTOA-UHFFFAOYSA-N
XLogP32.90
TPSA196.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002712.21
LogP ≤ 532.90
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158404317?
The IUPAC name of CID 158404317 (CID 158404317) is not available.
What is the SMILES notation for CID 158404317?
The canonical SMILES for CID 158404317 is C.C.C.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)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(C(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.
What is the InChIKey of CID 158404317?
The InChIKey is RBVLEDIVEGPTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C25H20N.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.4CH4.3Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-3-9-19(10-4-1)25(20-11-5-2-6-12-20)21-15-16-26-18-22-13-7-8-14-23(22)24(26)17-21;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;;;;;;;;/h7-18,33-34H,1-6H3;1-17,25H,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;4*1H4;;;;/q;+1;4*-1;;;;;;;;;;.
What are the key properties of CID 158404317?
CID 158404317 has a molecular weight of 2712.21 g/mol, XLogP of 32.90, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158404317 is sourced from PubChem (CID 158404317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).