CID 158260442

C278H252Ir3N26O3-6 — CID 158260442

IUPAC—
SMILESCCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cc(C)c(-c2c[c-]c3c(n2)c2c(C)cccc2c2cc(C)nn32)c(C)c1.CCC(C)Cc1cc(C)c(-c2cnn(-c3[c-]cccc3)c2)c(C)c1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(C)Cc1ccc2oc3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3c2c1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1c[c-]c2c(n1)c1c(C)ccc(C)c1n1cc(C)nc21.Cc1cc2c3cccc(-c4ccccc4)c3c3ncc[c-]c3n2n1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir].[Ir].[Ir]
InChIInChI=1S/C47H36N2O.C41H34N2.C33H28N4.C29H30N3.C29H32N2O.C22H25N2O.C22H25N2.C21H14N3.C18H16N3.C16H12N3.3Ir/c1-3-30(2)24-31-20-22-46-40(25-31)41-28-32(21-23-47(41)50-46)33-26-34(48-42-16-8-4-12-36(42)37-13-5-9-17-43(37)48)29-35(27-33)49-44-18-10-6-14-38(44)39-15-7-11-19-45(39)49;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-7-17(2)13-22-14-19(4)27(20(5)15-22)24-11-12-25-29(30-24)28-18(3)9-8-10-23(28)26-16-21(6)31-32(25)26;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;1-5-16(2)11-19-12-17(3)22(18(4)13-19)20-14-23-24(15-20)21-9-7-6-8-10-21;1-14-13-19-17-10-5-9-16(15-7-3-2-4-8-15)20(17)21-18(24(19)23-14)11-6-12-22-21;1-10-5-6-11(2)17-15(10)16-14(8-7-12(3)19-16)18-20-13(4)9-21(17)18;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;;;/h4-23,25-30H,3,24H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;8-11,14-17H,7,13H2,1-6H3;7-18,20H,6,19H2,1-5H3;6-9,11-14,16H,5,15H2,1-4H3;6-9,12-16H,5,11H2,1-4H3;2-10,12-13H,1H3;5-7,9H,1-4H3;3-6,8-9H,1-2H3;;;/q;;;-1;;5*-1;;;
InChIKeyWEIMEBYIOZOJPR-UHFFFAOYSA-N
MW4581.90 g/mol
LogP70.97
Rot. Bonds39

About CID 158260442

CID 158260442 (PubChem CID 158260442) has the molecular formula C278H252Ir3N26O3-6 and a molecular weight of 4581.90 g/mol.

Molecular Properties

Compound NameCID 158260442
PubChem CID158260442
Molecular FormulaC278H252Ir3N26O3-6
Molecular Weight4581.90 g/mol
Exact Mass4580.93
IUPAC Name—
SMILESCCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cc(C)c(-c2c[c-]c3c(n2)c2c(C)cccc2c2cc(C)nn32)c(C)c1.CCC(C)Cc1cc(C)c(-c2cnn(-c3[c-]cccc3)c2)c(C)c1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(C)Cc1ccc2oc3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3c2c1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1c[c-]c2c(n1)c1c(C)ccc(C)c1n1cc(C)nc21.Cc1cc2c3cccc(-c4ccccc4)c3c3ncc[c-]c3n2n1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir].[Ir].[Ir]
InChIInChI=1S/C47H36N2O.C41H34N2.C33H28N4.C29H30N3.C29H32N2O.C22H25N2O.C22H25N2.C21H14N3.C18H16N3.C16H12N3.3Ir/c1-3-30(2)24-31-20-22-46-40(25-31)41-28-32(21-23-47(41)50-46)33-26-34(48-42-16-8-4-12-36(42)37-13-5-9-17-43(37)48)29-35(27-33)49-44-18-10-6-14-38(44)39-15-7-11-19-45(39)49;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-7-17(2)13-22-14-19(4)27(20(5)15-22)24-11-12-25-29(30-24)28-18(3)9-8-10-23(28)26-16-21(6)31-32(25)26;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;1-5-16(2)11-19-12-17(3)22(18(4)13-19)20-14-23-24(15-20)21-9-7-6-8-10-21;1-14-13-19-17-10-5-9-16(15-7-3-2-4-8-15)20(17)21-18(24(19)23-14)11-6-12-22-21;1-10-5-6-11(2)17-15(10)16-14(8-7-12(3)19-16)18-20-13(4)9-21(17)18;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;;;/h4-23,25-30H,3,24H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;8-11,14-17H,7,13H2,1-6H3;7-18,20H,6,19H2,1-5H3;6-9,11-14,16H,5,15H2,1-4H3;6-9,12-16H,5,11H2,1-4H3;2-10,12-13H,1H3;5-7,9H,1-4H3;3-6,8-9H,1-2H3;;;/q;;;-1;;5*-1;;;
InChIKeyWEIMEBYIOZOJPR-UHFFFAOYSA-N
XLogP70.97
TPSA273.05 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms310
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004581.90
LogP ≤ 570.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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Related Compounds

2-(4-tert-butylphenyl)-5-[4-[4-(2-methylbutyl)phenyl]phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-(2-methylbutyl)phenyl]carbazole;3-(3-carbazol-9-ylphenyl)-9-[3-(2-methylbutyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(2-methylbutyl)phenyl]carbazole;2-[2,6-dimethyl-4-(2-methylbutyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;5-methyl-7-[4-(2-methylbutyl)phenyl]-2-(2-methylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;5-methyl-2-(2-methylphenyl)-7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(platinum(2+));2-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 159812885
CID 159501672
CID 159501672
CID 160827828
CID 160827828
CID 158664759
CID 158664759
CID 162219081
CID 162219081
CID 59359312
CID 59359312
9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]carbazole;9-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(2-methylbutyl)phenyl]carbazole;5-[3-(2,7-diphenylpyrido[3,2-b]indol-5-yl)phenyl]-2,8-diphenylpyrido[3,2-b]indole;2-phenyl-5-[3-(2-phenylpyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole;8-phenyl-5-[3-(8-phenylpyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole;8-[3-(3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159188008
[5-[3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]propanoyloxy]-2-ethyl-4-methylpentyl] 3-[3-[8-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)pyrido[3,2-b]indol-5-yl]phenyl]propanoate;iridium;2-methylbutyl 3-[2-[9-[6-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]carbazol-3-yl]phenyl]propanoate;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 158583869
3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]-4,8-bis(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]aniline;bis(iridium);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 158061815
4-(9,9-dibutylfluoren-2-yl)-2-(phenoxy)pyridine;3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;3,5-dimethyl-1-phenyl-4-(9,9'-spirobi[fluorene]-2-yl)pyrazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);bis(rhodium(3+))
CID 159691573
3-(8-carbazol-9-yldibenzofuran-2-yl)-9-phenylcarbazole;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;bis(iridium);N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;2-phenylpyridine;8-(2-pyridin-2-ylphenyl)-5-[3-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indole
CID 160966382
3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine
CID 58501599

Frequently Asked Questions

What is the IUPAC name of CID 158260442?
The IUPAC name of CID 158260442 (CID 158260442) is not available.
What is the SMILES notation for CID 158260442?
The canonical SMILES for CID 158260442 is CCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cc(C)c(-c2c[c-]c3c(n2)c2c(C)cccc2c2cc(C)nn32)c(C)c1.CCC(C)Cc1cc(C)c(-c2cnn(-c3[c-]cccc3)c2)c(C)c1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(C)Cc1ccc2oc3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3c2c1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1c[c-]c2c(n1)c1c(C)ccc(C)c1n1cc(C)nc21.Cc1cc2c3cccc(-c4ccccc4)c3c3ncc[c-]c3n2n1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir].[Ir].[Ir].
What is the InChIKey of CID 158260442?
The InChIKey is WEIMEBYIOZOJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2O.C41H34N2.C33H28N4.C29H30N3.C29H32N2O.C22H25N2O.C22H25N2.C21H14N3.C18H16N3.C16H12N3.3Ir/c1-3-30(2)24-31-20-22-46-40(25-31)41-28-32(21-23-47(41)50-46)33-26-34(48-42-16-8-4-12-36(42)37-13-5-9-17-43(37)48)29-35(27-33)49-44-18-10-6-14-38(44)39-15-7-11-19-45(39)49;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-7-17(2)13-22-14-19(4)27(20(5)15-22)24-11-12-25-29(30-24)28-18(3)9-8-10-23(28)26-16-21(6)31-32(25)26;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;1-5-16(2)11-19-12-17(3)22(18(4)13-19)20-14-23-24(15-20)21-9-7-6-8-10-21;1-14-13-19-17-10-5-9-16(15-7-3-2-4-8-15)20(17)21-18(24(19)23-14)11-6-12-22-21;1-10-5-6-11(2)17-15(10)16-14(8-7-12(3)19-16)18-20-13(4)9-21(17)18;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;;;/h4-23,25-30H,3,24H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;8-11,14-17H,7,13H2,1-6H3;7-18,20H,6,19H2,1-5H3;6-9,11-14,16H,5,15H2,1-4H3;6-9,12-16H,5,11H2,1-4H3;2-10,12-13H,1H3;5-7,9H,1-4H3;3-6,8-9H,1-2H3;;;/q;;;-1;;5*-1;;;.
What are the key properties of CID 158260442?
CID 158260442 has a molecular weight of 4581.90 g/mol, XLogP of 70.97, 39 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158260442 is sourced from PubChem (CID 158260442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).