CID 159844594

C382H328F2Ir12N27O7PtSSi2-15 — CID 159844594

IUPAC
SMILESC.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cccc2c4c13.C[Si](C)(C)c1ccc(-c2[c-]ccc([Si](C)(C)C)c2)nc1.Cc1[c-]c(-c2ccc3cc(F)c(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccccn2)c(C)cc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1ccc(C)cc1.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[CH3-].[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2sc3ccc[c-]c3c12.[c-]1ccccc1-c1cc2c(cn1)[nH]c1cc3c(cc12)c1ccccc1n3-c1ccccc1.[c-]1ccccc1-c1ccc2c(n1)C1c3nc(-c4[c-]cccc4)ccc3Cc3cccc([n+]31)C2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccccc1
InChIInChI=1S/C30H20N3.C29H18N3.C29H24N2.C23H19N2O.2C21H23N2.C18H15FN.C18H12NO.2C18H14N.C17H10NO.C17H24NSi2.C16H11FN.C13H12N.C12H6S.5C11H8N.C8H10.C6H6.2C5H8O2.2CH4.CH3.12Ir.Pt/c1-3-8-20(9-4-1)26-16-14-22-18-24-12-7-13-25-19-23-15-17-27(21-10-5-2-6-11-21)32-29(23)30(33(24)25)28(22)31-26;1-3-9-19(10-4-1)25-16-23-22-15-24-21-13-7-8-14-28(21)32(20-11-5-2-6-12-20)29(24)17-26(22)31-27(23)18-30-25;1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;2*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;1-11-6-12(2)8-15(7-11)17-5-4-14-10-16(19)13(3)9-18(14)20-17;1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-19(2,3)15-9-7-8-14(12-15)17-11-10-16(13-18-17)20(4,5)6;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-10-6-7-11(2)12(9-10)13-5-3-4-8-14-13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-3-5-8(2)6-4-7;1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;;;;;;;;;;;;;;;;/h1-8,10,12-17,30H,18-19H2;1-9,11-18,31H;3-17,19-21H,1-2H3;4-13H,1-3H3;2*5-9,11-16H,1-4H3;4-7,9-10H,1-3H3;2-6,8-11H,1H3;2*2-10,12-13H,1H3;1-7,9-11H;7,9-13H,1-6H3;2-5,7-10H,1H3;3-8H,1-2H3;1-4,7-8H;5*1-6,8-9H;3-6H,1-2H3;1-6H;2*3,6H,1-2H3;2*1H4;1H3;;;;;;;;;;;;;/q2*-1;-2;11*-1;-2;5*-1;;;;;;;-1;;;;;;;;;;;2*+3;+2/i;;;;;;;;1D3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyFLSRUOKJKWSXFB-YPKXXZDCSA-N
MW8039.94 g/mol
LogP94.73
Rot. Bonds36

About CID 159844594

CID 159844594 (PubChem CID 159844594) has the molecular formula C382H328F2Ir12N27O7PtSSi2-15 and a molecular weight of 8039.94 g/mol.

Molecular Properties

Compound NameCID 159844594
PubChem CID159844594
Molecular FormulaC382H328F2Ir12N27O7PtSSi2-15
Molecular Weight8039.94 g/mol
Exact Mass8044.08
IUPAC Name
SMILESC.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cccc2c4c13.C[Si](C)(C)c1ccc(-c2[c-]ccc([Si](C)(C)C)c2)nc1.Cc1[c-]c(-c2ccc3cc(F)c(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccccn2)c(C)cc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1ccc(C)cc1.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[CH3-].[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2sc3ccc[c-]c3c12.[c-]1ccccc1-c1cc2c(cn1)[nH]c1cc3c(cc12)c1ccccc1n3-c1ccccc1.[c-]1ccccc1-c1ccc2c(n1)C1c3nc(-c4[c-]cccc4)ccc3Cc3cccc([n+]31)C2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccccc1
InChIInChI=1S/C30H20N3.C29H18N3.C29H24N2.C23H19N2O.2C21H23N2.C18H15FN.C18H12NO.2C18H14N.C17H10NO.C17H24NSi2.C16H11FN.C13H12N.C12H6S.5C11H8N.C8H10.C6H6.2C5H8O2.2CH4.CH3.12Ir.Pt/c1-3-8-20(9-4-1)26-16-14-22-18-24-12-7-13-25-19-23-15-17-27(21-10-5-2-6-11-21)32-29(23)30(33(24)25)28(22)31-26;1-3-9-19(10-4-1)25-16-23-22-15-24-21-13-7-8-14-28(21)32(20-11-5-2-6-12-20)29(24)17-26(22)31-27(23)18-30-25;1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;2*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;1-11-6-12(2)8-15(7-11)17-5-4-14-10-16(19)13(3)9-18(14)20-17;1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-19(2,3)15-9-7-8-14(12-15)17-11-10-16(13-18-17)20(4,5)6;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-10-6-7-11(2)12(9-10)13-5-3-4-8-14-13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-3-5-8(2)6-4-7;1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;;;;;;;;;;;;;;;;/h1-8,10,12-17,30H,18-19H2;1-9,11-18,31H;3-17,19-21H,1-2H3;4-13H,1-3H3;2*5-9,11-16H,1-4H3;4-7,9-10H,1-3H3;2-6,8-11H,1H3;2*2-10,12-13H,1H3;1-7,9-11H;7,9-13H,1-6H3;2-5,7-10H,1H3;3-8H,1-2H3;1-4,7-8H;5*1-6,8-9H;3-6H,1-2H3;1-6H;2*3,6H,1-2H3;2*1H4;1H3;;;;;;;;;;;;;/q2*-1;-2;11*-1;-2;5*-1;;;;;;;-1;;;;;;;;;;;2*+3;+2/i;;;;;;;;1D3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyFLSRUOKJKWSXFB-YPKXXZDCSA-N
XLogP94.73
TPSA393.46 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms434
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5008039.94
LogP ≤ 594.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

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Frequently Asked Questions

What is the IUPAC name of CID 159844594?
The IUPAC name of CID 159844594 (CID 159844594) is not available.
What is the SMILES notation for CID 159844594?
The canonical SMILES for CID 159844594 is C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cccc2c4c13.C[Si](C)(C)c1ccc(-c2[c-]ccc([Si](C)(C)C)c2)nc1.Cc1[c-]c(-c2ccc3cc(F)c(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccccn2)c(C)cc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1ccc(C)cc1.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[CH3-].[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2sc3ccc[c-]c3c12.[c-]1ccccc1-c1cc2c(cn1)[nH]c1cc3c(cc12)c1ccccc1n3-c1ccccc1.[c-]1ccccc1-c1ccc2c(n1)C1c3nc(-c4[c-]cccc4)ccc3Cc3cccc([n+]31)C2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccccc1.
What is the InChIKey of CID 159844594?
The InChIKey is FLSRUOKJKWSXFB-YPKXXZDCSA-N. The full InChI is InChI=1S/C30H20N3.C29H18N3.C29H24N2.C23H19N2O.2C21H23N2.C18H15FN.C18H12NO.2C18H14N.C17H10NO.C17H24NSi2.C16H11FN.C13H12N.C12H6S.5C11H8N.C8H10.C6H6.2C5H8O2.2CH4.CH3.12Ir.Pt/c1-3-8-20(9-4-1)26-16-14-22-18-24-12-7-13-25-19-23-15-17-27(21-10-5-2-6-11-21)32-29(23)30(33(24)25)28(22)31-26;1-3-9-19(10-4-1)25-16-23-22-15-24-21-13-7-8-14-28(21)32(20-11-5-2-6-12-20)29(24)17-26(22)31-27(23)18-30-25;1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;2*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;1-11-6-12(2)8-15(7-11)17-5-4-14-10-16(19)13(3)9-18(14)20-17;1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-19(2,3)15-9-7-8-14(12-15)17-11-10-16(13-18-17)20(4,5)6;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-10-6-7-11(2)12(9-10)13-5-3-4-8-14-13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-3-5-8(2)6-4-7;1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;;;;;;;;;;;;;;;;/h1-8,10,12-17,30H,18-19H2;1-9,11-18,31H;3-17,19-21H,1-2H3;4-13H,1-3H3;2*5-9,11-16H,1-4H3;4-7,9-10H,1-3H3;2-6,8-11H,1H3;2*2-10,12-13H,1H3;1-7,9-11H;7,9-13H,1-6H3;2-5,7-10H,1H3;3-8H,1-2H3;1-4,7-8H;5*1-6,8-9H;3-6H,1-2H3;1-6H;2*3,6H,1-2H3;2*1H4;1H3;;;;;;;;;;;;;/q2*-1;-2;11*-1;-2;5*-1;;;;;;;-1;;;;;;;;;;;2*+3;+2/i;;;;;;;;1D3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 159844594?
CID 159844594 has a molecular weight of 8039.94 g/mol, XLogP of 94.73, 36 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159844594 is sourced from PubChem (CID 159844594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).