CID 157095175

C318H272F3Ir5N25O10Pt — CID 157095175

IUPAC—
SMILESC.C1=CC2=CN3c4ccccc4CC3N2C=C1.CC(=O)C=C(C)O.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.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.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.O=c1oc2ccccc2[c-]c1-c1ccccn1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
InChIInChI=1S/C30H32N2O2.C27H18N.C25H21N2.C24H17N2.C24H19N2.C22H25N2.C20H15N2.C18H16N3.C18H14N.C16H9F3N.C15H10N.C14H12N2.C14H8NO2.2C12H10N.C11H8N.3C5H8O2.CH4.5Ir.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;1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;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;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;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;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;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;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;/h7-18,33-34H,1-6H3;1-14,16-19H;4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;1-8,10,14H,9H2;1-8H;1-8H,9H2;2-5,7-9H,1H3;1-6,8-9H;3*3,6H,1-2H3;1H4;;;;;;/q;-1;6*+1;3*-1;;-1;+1;2*-1;;;;;;;;;;/i;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;
InChIKeyTXTYNBKTTBHBQA-CIUVBROLSA-N
MW5825.04 g/mol
LogP72.32
Rot. Bonds24

About CID 157095175

CID 157095175 (PubChem CID 157095175) has the molecular formula C318H272F3Ir5N25O10Pt and a molecular weight of 5825.04 g/mol.

Molecular Properties

Compound NameCID 157095175
PubChem CID157095175
Molecular FormulaC318H272F3Ir5N25O10Pt
Molecular Weight5825.04 g/mol
Exact Mass5824.98
IUPAC Name—
SMILESC.C1=CC2=CN3c4ccccc4CC3N2C=C1.CC(=O)C=C(C)O.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.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.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.O=c1oc2ccccc2[c-]c1-c1ccccn1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
InChIInChI=1S/C30H32N2O2.C27H18N.C25H21N2.C24H17N2.C24H19N2.C22H25N2.C20H15N2.C18H16N3.C18H14N.C16H9F3N.C15H10N.C14H12N2.C14H8NO2.2C12H10N.C11H8N.3C5H8O2.CH4.5Ir.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;1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;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;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;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;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;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;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;/h7-18,33-34H,1-6H3;1-14,16-19H;4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;1-8,10,14H,9H2;1-8H;1-8H,9H2;2-5,7-9H,1H3;1-6,8-9H;3*3,6H,1-2H3;1H4;;;;;;/q;-1;6*+1;3*-1;;-1;+1;2*-1;;;;;;;;;;/i;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;
InChIKeyTXTYNBKTTBHBQA-CIUVBROLSA-N
XLogP72.32
TPSA372.48 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms362
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005825.04
LogP ≤ 572.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

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Frequently Asked Questions

What is the IUPAC name of CID 157095175?
The IUPAC name of CID 157095175 (CID 157095175) is not available.
What is the SMILES notation for CID 157095175?
The canonical SMILES for CID 157095175 is C.C1=CC2=CN3c4ccccc4CC3N2C=C1.CC(=O)C=C(C)O.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.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.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.O=c1oc2ccccc2[c-]c1-c1ccccn1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2.
What is the InChIKey of CID 157095175?
The InChIKey is TXTYNBKTTBHBQA-CIUVBROLSA-N. The full InChI is InChI=1S/C30H32N2O2.C27H18N.C25H21N2.C24H17N2.C24H19N2.C22H25N2.C20H15N2.C18H16N3.C18H14N.C16H9F3N.C15H10N.C14H12N2.C14H8NO2.2C12H10N.C11H8N.3C5H8O2.CH4.5Ir.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;1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;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;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;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;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;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;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;/h7-18,33-34H,1-6H3;1-14,16-19H;4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;1-8,10,14H,9H2;1-8H;1-8H,9H2;2-5,7-9H,1H3;1-6,8-9H;3*3,6H,1-2H3;1H4;;;;;;/q;-1;6*+1;3*-1;;-1;+1;2*-1;;;;;;;;;;/i;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;.
What are the key properties of CID 157095175?
CID 157095175 has a molecular weight of 5825.04 g/mol, XLogP of 72.32, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157095175 is sourced from PubChem (CID 157095175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).