CID 160843868

C149H129F3Ir3N10O6Pt-2 — CID 160843868

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=CO.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.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/C30H32N2O2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.C5H8O2.C4H6O2.3Ir.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;1-15-10-11-21-20(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;1-4(6)3-5(2)7;1-4(6)2-3-5;;;;/h7-18,33-34H,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;3,6H,1-2H3;2-3,5H,1H3;;;;/q;2*+1;4*-1;;;;;;
InChIKeyHQRGHSJHPKLJJK-UHFFFAOYSA-N
MW2984.46 g/mol
LogP35.74
Rot. Bonds12

About CID 160843868

CID 160843868 (PubChem CID 160843868) has the molecular formula C149H129F3Ir3N10O6Pt-2 and a molecular weight of 2984.46 g/mol.

Molecular Properties

Compound NameCID 160843868
PubChem CID160843868
Molecular FormulaC149H129F3Ir3N10O6Pt-2
Molecular Weight2984.46 g/mol
Exact Mass2984.86
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=CO.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.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/C30H32N2O2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.C5H8O2.C4H6O2.3Ir.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;1-15-10-11-21-20(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;1-4(6)3-5(2)7;1-4(6)2-3-5;;;;/h7-18,33-34H,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;3,6H,1-2H3;2-3,5H,1H3;;;;/q;2*+1;4*-1;;;;;;
InChIKeyHQRGHSJHPKLJJK-UHFFFAOYSA-N
XLogP35.74
TPSA207.81 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002984.46
LogP ≤ 535.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(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 160843868?
The IUPAC name of CID 160843868 (CID 160843868) is not available.
What is the SMILES notation for CID 160843868?
The canonical SMILES for CID 160843868 is CC(=O)C=C(C)O.CC(=O)C=CO.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.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 160843868?
The InChIKey is HQRGHSJHPKLJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C25H21N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.C5H8O2.C4H6O2.3Ir.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;1-15-10-11-21-20(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;1-4(6)3-5(2)7;1-4(6)2-3-5;;;;/h7-18,33-34H,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;3,6H,1-2H3;2-3,5H,1H3;;;;/q;2*+1;4*-1;;;;;;.
What are the key properties of CID 160843868?
CID 160843868 has a molecular weight of 2984.46 g/mol, XLogP of 35.74, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160843868 is sourced from PubChem (CID 160843868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).