CID 172989504

C309H253F3Ir13N25O10Pt-17 — CID 172989504

IUPAC—
SMILESCC(=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)N/N=C1\C(=[N-])c2[c-]cccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.O=c1oc2ccccc2[c-]c1-c1ccccn1.[2H]c1[c-]c(-c2nc([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1cccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12.[c-]1ccccc1N1C=C2C=CC=CN2[CH-]1
InChIInChI=1S/C30H32N2O2.C27H18N.C24H19N2.C23H15N2.C23H17N2.C21H23N2.C19H13N2.C18H14N.C17H15N3.C16H9F3N.C15H10N.C14H8NO2.C13H10N2.C12H10N.2C11H8N.3C5H8O2.13Ir.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;1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-2-10-18(11-3-1)23-24-20-14-6-7-15-22(20)25(23)21-16-8-12-17-9-4-5-13-19(17)21;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;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-11(2)19-20-17-15-10-6-4-8-13(15)12-7-3-5-9-14(12)16(17)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;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*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;4-9,11-14H,1-3H3;1-10,12-16H;1-10,12-18H;5-9,11-16H,1-4H3;1-8,10-14H;3-6,8-11H,1-2H3;3-8,10-11,19H,1-2H3;1-5,7-10H;1-7,9-11H;1-8H;1-6,8-11H;2-5,7-9H,1H3;2*1-6,8-9H;3*3,6H,1-2H3;;;;;;;;;;;;;;/q;7*-1;-2;3*-1;-2;3*-1;;;;;;;;;;;;;;;;;/b;;;;;;;;20-17-;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;;;;;;;;;;;;
InChIKeyFFVPLIVEXIFXIK-ZQQLGXEOSA-N
MW7235.53 g/mol
LogP74.63
Rot. Bonds31

About CID 172989504

CID 172989504 (PubChem CID 172989504) has the molecular formula C309H253F3Ir13N25O10Pt-17 and a molecular weight of 7235.53 g/mol.

Molecular Properties

Compound NameCID 172989504
PubChem CID172989504
Molecular FormulaC309H253F3Ir13N25O10Pt-17
Molecular Weight7235.53 g/mol
Exact Mass7241.54
IUPAC Name—
SMILESCC(=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)N/N=C1\C(=[N-])c2[c-]cccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.O=c1oc2ccccc2[c-]c1-c1ccccn1.[2H]c1[c-]c(-c2nc([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1cccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12.[c-]1ccccc1N1C=C2C=CC=CN2[CH-]1
InChIInChI=1S/C30H32N2O2.C27H18N.C24H19N2.C23H15N2.C23H17N2.C21H23N2.C19H13N2.C18H14N.C17H15N3.C16H9F3N.C15H10N.C14H8NO2.C13H10N2.C12H10N.2C11H8N.3C5H8O2.13Ir.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;1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-2-10-18(11-3-1)23-24-20-14-6-7-15-22(20)25(23)21-16-8-12-17-9-4-5-13-19(17)21;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;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-11(2)19-20-17-15-10-6-4-8-13(15)12-7-3-5-9-14(12)16(17)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;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*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;4-9,11-14H,1-3H3;1-10,12-16H;1-10,12-18H;5-9,11-16H,1-4H3;1-8,10-14H;3-6,8-11H,1-2H3;3-8,10-11,19H,1-2H3;1-5,7-10H;1-7,9-11H;1-8H;1-6,8-11H;2-5,7-9H,1H3;2*1-6,8-9H;3*3,6H,1-2H3;;;;;;;;;;;;;;/q;7*-1;-2;3*-1;-2;3*-1;;;;;;;;;;;;;;;;;/b;;;;;;;;20-17-;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;;;;;;;;;;;;
InChIKeyFFVPLIVEXIFXIK-ZQQLGXEOSA-N
XLogP74.63
TPSA451.53 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds31
Heavy Atoms361
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007235.53
LogP ≤ 574.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

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Frequently Asked Questions

What is the IUPAC name of CID 172989504?
The IUPAC name of CID 172989504 (CID 172989504) is not available.
What is the SMILES notation for CID 172989504?
The canonical SMILES for CID 172989504 is 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)N/N=C1\C(=[N-])c2[c-]cccc2-c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.O=c1oc2ccccc2[c-]c1-c1ccccn1.[2H]c1[c-]c(-c2nc([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1cccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12.[c-]1ccccc1N1C=C2C=CC=CN2[CH-]1.
What is the InChIKey of CID 172989504?
The InChIKey is FFVPLIVEXIFXIK-ZQQLGXEOSA-N. The full InChI is InChI=1S/C30H32N2O2.C27H18N.C24H19N2.C23H15N2.C23H17N2.C21H23N2.C19H13N2.C18H14N.C17H15N3.C16H9F3N.C15H10N.C14H8NO2.C13H10N2.C12H10N.2C11H8N.3C5H8O2.13Ir.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;1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-2-10-18(11-3-1)23-24-20-14-6-7-15-22(20)25(23)21-16-8-12-17-9-4-5-13-19(17)21;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;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-11(2)19-20-17-15-10-6-4-8-13(15)12-7-3-5-9-14(12)16(17)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;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*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;4-9,11-14H,1-3H3;1-10,12-16H;1-10,12-18H;5-9,11-16H,1-4H3;1-8,10-14H;3-6,8-11H,1-2H3;3-8,10-11,19H,1-2H3;1-5,7-10H;1-7,9-11H;1-8H;1-6,8-11H;2-5,7-9H,1H3;2*1-6,8-9H;3*3,6H,1-2H3;;;;;;;;;;;;;;/q;7*-1;-2;3*-1;-2;3*-1;;;;;;;;;;;;;;;;;/b;;;;;;;;20-17-;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 172989504?
CID 172989504 has a molecular weight of 7235.53 g/mol, XLogP of 74.63, 31 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172989504 is sourced from PubChem (CID 172989504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).