CID 157236029

C320H236F4Ir17N20O4S2-18 — CID 157236029

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1ccc2c3c(nccc13)-c1[c-]ccc(F)c1C2(C)C.Cc1cnc(-c2[c-]ccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1-c1ccccn1.[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1-c1ccccn1.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cccnc1-c1[c-]c2ccccc2s1
InChIInChI=1S/C31H21N2.C25H21N2O2.C23H17N2.C21H14N.2C19H15FN.C19H12N.C18H13FN.C18H14N.2C17H14N.C16H11FN.C16H12N.2C15H10N.C13H8NS.C13H7NS.C5H8O2.17Ir/c1-3-16-27-23(10-1)12-8-19-30(27)33(31-20-9-13-24-11-2-4-17-28(24)31)26-15-7-14-25(22-26)29-18-5-6-21-32-29;1-28-23-13-9-20(10-14-23)27(21-11-15-24(29-2)16-12-21)22-7-5-6-19(18-22)25-8-3-4-17-26-25;1-3-11-20(12-4-1)25(21-13-5-2-6-14-21)22-15-9-10-19(18-22)23-16-7-8-17-24-23;1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-11-7-8-14-16-12(11)9-10-21-18(16)13-5-4-6-15(20)17(13)19(14,2)3;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-10-17(18-11-13(12)2)16-9-5-7-14-6-3-4-8-15(14)16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;;;;;;;;;;;;;;;/h1-13,15-22H;3-5,7-18H,1-2H3;1-9,11-18H;1-11,13-15H;4,6-10H,1-3H3;4-7,9-10H,1-3H3;1-9,11-13H;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-8,10-11H,1-2H3;3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;1-8,10-11H;1-7,9-11H;1-8H;1-5,7-8H;3,6H,1-2H3;;;;;;;;;;;;;;;;;/q16*-1;-2;;;;;;;;;;;;;;;;;;
InChIKeyWQYXHTGMNIPBOV-UHFFFAOYSA-N
MW7833.36 g/mol
LogP81.53
Rot. Bonds26

About CID 157236029

CID 157236029 (PubChem CID 157236029) has the molecular formula C320H236F4Ir17N20O4S2-18 and a molecular weight of 7833.36 g/mol.

Molecular Properties

Compound NameCID 157236029
PubChem CID157236029
Molecular FormulaC320H236F4Ir17N20O4S2-18
Molecular Weight7833.36 g/mol
Exact Mass7842.21
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1ccc2c3c(nccc13)-c1[c-]ccc(F)c1C2(C)C.Cc1cnc(-c2[c-]ccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1-c1ccccn1.[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1-c1ccccn1.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cccnc1-c1[c-]c2ccccc2s1
InChIInChI=1S/C31H21N2.C25H21N2O2.C23H17N2.C21H14N.2C19H15FN.C19H12N.C18H13FN.C18H14N.2C17H14N.C16H11FN.C16H12N.2C15H10N.C13H8NS.C13H7NS.C5H8O2.17Ir/c1-3-16-27-23(10-1)12-8-19-30(27)33(31-20-9-13-24-11-2-4-17-28(24)31)26-15-7-14-25(22-26)29-18-5-6-21-32-29;1-28-23-13-9-20(10-14-23)27(21-11-15-24(29-2)16-12-21)22-7-5-6-19(18-22)25-8-3-4-17-26-25;1-3-11-20(12-4-1)25(21-13-5-2-6-14-21)22-15-9-10-19(18-22)23-16-7-8-17-24-23;1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-11-7-8-14-16-12(11)9-10-21-18(16)13-5-4-6-15(20)17(13)19(14,2)3;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-10-17(18-11-13(12)2)16-9-5-7-14-6-3-4-8-15(14)16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;;;;;;;;;;;;;;;/h1-13,15-22H;3-5,7-18H,1-2H3;1-9,11-18H;1-11,13-15H;4,6-10H,1-3H3;4-7,9-10H,1-3H3;1-9,11-13H;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-8,10-11H,1-2H3;3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;1-8,10-11H;1-7,9-11H;1-8H;1-5,7-8H;3,6H,1-2H3;;;;;;;;;;;;;;;;;/q16*-1;-2;;;;;;;;;;;;;;;;;;
InChIKeyWQYXHTGMNIPBOV-UHFFFAOYSA-N
XLogP81.53
TPSA284.61 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms367
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007833.36
LogP ≤ 581.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

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Frequently Asked Questions

What is the IUPAC name of CID 157236029?
The IUPAC name of CID 157236029 (CID 157236029) is not available.
What is the SMILES notation for CID 157236029?
The canonical SMILES for CID 157236029 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1ccc2c3c(nccc13)-c1[c-]ccc(F)c1C2(C)C.Cc1cnc(-c2[c-]ccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1-c1ccccn1.[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1-c1ccccn1.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cccnc1-c1[c-]c2ccccc2s1.
What is the InChIKey of CID 157236029?
The InChIKey is WQYXHTGMNIPBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N2.C25H21N2O2.C23H17N2.C21H14N.2C19H15FN.C19H12N.C18H13FN.C18H14N.2C17H14N.C16H11FN.C16H12N.2C15H10N.C13H8NS.C13H7NS.C5H8O2.17Ir/c1-3-16-27-23(10-1)12-8-19-30(27)33(31-20-9-13-24-11-2-4-17-28(24)31)26-15-7-14-25(22-26)29-18-5-6-21-32-29;1-28-23-13-9-20(10-14-23)27(21-11-15-24(29-2)16-12-21)22-7-5-6-19(18-22)25-8-3-4-17-26-25;1-3-11-20(12-4-1)25(21-13-5-2-6-14-21)22-15-9-10-19(18-22)23-16-7-8-17-24-23;1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-11-7-8-14-16-12(11)9-10-21-18(16)13-5-4-6-15(20)17(13)19(14,2)3;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-10-17(18-11-13(12)2)16-9-5-7-14-6-3-4-8-15(14)16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;;;;;;;;;;;;;;;/h1-13,15-22H;3-5,7-18H,1-2H3;1-9,11-18H;1-11,13-15H;4,6-10H,1-3H3;4-7,9-10H,1-3H3;1-9,11-13H;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-8,10-11H,1-2H3;3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;1-8,10-11H;1-7,9-11H;1-8H;1-5,7-8H;3,6H,1-2H3;;;;;;;;;;;;;;;;;/q16*-1;-2;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 157236029?
CID 157236029 has a molecular weight of 7833.36 g/mol, XLogP of 81.53, 26 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157236029 is sourced from PubChem (CID 157236029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).