CID 157462522

C149H130F3Ir4N10O6Pt-5 — CID 157462522

IUPAC—
SMILESCC(=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.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(C2C=Cc3ccccc3[N-]2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C30H32N2O2.C25H21N2.C23H17N2.C18H14N.C16H10F3N.C15H10N.C12H10N.2C5H8O2.4Ir.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;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;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;4-12,14H,13H2,1-3H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10,15H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;;/q;+1;2*-1;-2;2*-1;;;;;;;
InChIKeySGPQZUJNJNKBAX-UHFFFAOYSA-N
MW3177.68 g/mol
LogP37.23
Rot. Bonds13

About CID 157462522

CID 157462522 (PubChem CID 157462522) has the molecular formula C149H130F3Ir4N10O6Pt-5 and a molecular weight of 3177.68 g/mol.

Molecular Properties

Compound NameCID 157462522
PubChem CID157462522
Molecular FormulaC149H130F3Ir4N10O6Pt-5
Molecular Weight3177.68 g/mol
Exact Mass3178.83
IUPAC Name—
SMILESCC(=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.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(C2C=Cc3ccccc3[N-]2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C30H32N2O2.C25H21N2.C23H17N2.C18H14N.C16H10F3N.C15H10N.C12H10N.2C5H8O2.4Ir.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;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;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;4-12,14H,13H2,1-3H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10,15H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;;/q;+1;2*-1;-2;2*-1;;;;;;;
InChIKeySGPQZUJNJNKBAX-UHFFFAOYSA-N
XLogP37.23
TPSA218.03 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003177.68
LogP ≤ 537.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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 157462522?
The IUPAC name of CID 157462522 (CID 157462522) is not available.
What is the SMILES notation for CID 157462522?
The canonical SMILES for CID 157462522 is 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.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(C2C=Cc3ccccc3[N-]2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 157462522?
The InChIKey is SGPQZUJNJNKBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C25H21N2.C23H17N2.C18H14N.C16H10F3N.C15H10N.C12H10N.2C5H8O2.4Ir.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;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;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;4-12,14H,13H2,1-3H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10,15H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;;/q;+1;2*-1;-2;2*-1;;;;;;;.
What are the key properties of CID 157462522?
CID 157462522 has a molecular weight of 3177.68 g/mol, XLogP of 37.23, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157462522 is sourced from PubChem (CID 157462522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).