3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide

C219H170BBrF19Ir2N7O8S- — CID 160688633

About 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide

3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide (PubChem CID 160688633) has the molecular formula C219H170BBrF19Ir2N7O8S- and a molecular weight of 3895.99 g/mol. Its IUPAC name is 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide.

Molecular Properties

• Compound Name: 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide
• PubChem CID: 160688633
• Molecular Formula: C219H170BBrF19Ir2N7O8S-
• Molecular Weight: 3895.99 g/mol
• Exact Mass: 3894.11
• IUPAC Name: 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide
• SMILES: Brc1ccc(N(c2ccc([NH+](c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1.C=Cc1ccc(N(c2ccc(C=C)cc2)c2ccc(-c3cc[c-]c(-c4[c-]cccc4)c3)cc2)cc1.CC(=O)C=C(C)O.CCCCOCCOCCOc1c(C)sc(C)c1OCCOCCOCCCC.Cc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Cc1cccnc1-c1[c-]cccc1.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc6ccccc56)cc4)cc3)cc2)c2ccc(-c3cccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C56H40N2.C54H35BrN2.C34H25N.C25H3BF19.C22H40O6S.C12H10N.C11H8N.C5H8O2.2Ir/c1-3-17-47(18-4-1)57(51-37-29-45(30-38-51)55-23-11-15-43-13-7-9-21-53(43)55)49-33-25-41(26-34-49)42-27-35-50(36-28-42)58(48-19-5-2-6-20-48)52-39-31-46(32-40-52)56-24-12-16-44-14-8-10-22-54(44)56;55-39-25-27-40(28-26-39)56(52-33-36-13-1-4-16-43(36)46-19-7-10-22-49(46)52)41-29-31-42(32-30-41)57(53-34-37-14-2-5-17-44(37)47-20-8-11-23-50(47)53)54-35-38-15-3-6-18-45(38)48-21-9-12-24-51(48)54;1-3-26-13-19-32(20-14-26)35(33-21-15-27(4-2)16-22-33)34-23-17-29(18-24-34)31-12-8-11-30(25-31)28-9-6-5-7-10-28;1-2-7(27)9(29)3(10(30)8(2)28)26(4-11(31)17(37)23(43)18(38)12(4)32,5-13(33)19(39)24(44)20(40)14(5)34)6-15(35)21(41)25(45)22(42)16(6)36;1-5-7-9-23-11-13-25-15-17-27-21-19(3)29-20(4)22(21)28-18-16-26-14-12-24-10-8-6-2;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h1-40H;1-35H;3-9,12-25H,1-2H2;1H3;5-18H2,1-4H3;2-7,9H,1H3;1-6,8-9H;3,6H,1-2H3;;/q;;-2;-1;;2*-1;;;+3/p+1
• InChIKey: JJECTXBCWXMFSN-UHFFFAOYSA-O
• XLogP: 57.57
• TPSA: 135.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 49
• Heavy Atoms: 258
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3895.99
LogP ≤ 5	57.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide?

The IUPAC name of 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide (CID 160688633) is 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide.

What is the SMILES notation for 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide?

The canonical SMILES for 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide is Brc1ccc(N(c2ccc([NH+](c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1.C=Cc1ccc(N(c2ccc(C=C)cc2)c2ccc(-c3cc[c-]c(-c4[c-]cccc4)c3)cc2)cc1.CC(=O)C=C(C)O.CCCCOCCOCCOc1c(C)sc(C)c1OCCOCCOCCCC.Cc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Cc1cccnc1-c1[c-]cccc1.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc6ccccc56)cc4)cc3)cc2)c2ccc(-c3cccc4ccccc34)cc2)cc1.

What is the InChIKey of 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide?

The InChIKey is JJECTXBCWXMFSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H40N2.C54H35BrN2.C34H25N.C25H3BF19.C22H40O6S.C12H10N.C11H8N.C5H8O2.2Ir/c1-3-17-47(18-4-1)57(51-37-29-45(30-38-51)55-23-11-15-43-13-7-9-21-53(43)55)49-33-25-41(26-34-49)42-27-35-50(36-28-42)58(48-19-5-2-6-20-48)52-39-31-46(32-40-52)56-24-12-16-44-14-8-10-22-54(44)56;55-39-25-27-40(28-26-39)56(52-33-36-13-1-4-16-43(36)46-19-7-10-22-49(46)52)41-29-31-42(32-30-41)57(53-34-37-14-2-5-17-44(37)47-20-8-11-23-50(47)53)54-35-38-15-3-6-18-45(38)48-21-9-12-24-51(48)54;1-3-26-13-19-32(20-14-26)35(33-21-15-27(4-2)16-22-33)34-23-17-29(18-24-34)31-12-8-11-30(25-31)28-9-6-5-7-10-28;1-2-7(27)9(29)3(10(30)8(2)28)26(4-11(31)17(37)23(43)18(38)12(4)32,5-13(33)19(39)24(44)20(40)14(5)34)6-15(35)21(41)25(45)22(42)16(6)36;1-5-7-9-23-11-13-25-15-17-27-21-19(3)29-20(4)22(21)28-18-16-26-14-12-24-10-8-6-2;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h1-40H;1-35H;3-9,12-25H,1-2H2;1H3;5-18H2,1-4H3;2-7,9H,1H3;1-6,8-9H;3,6H,1-2H3;;/q;;-2;-1;;2*-1;;;+3/p+1.

What are the key properties of 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide?

3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide has a molecular weight of 3895.99 g/mol, XLogP of 57.57, 49 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide is sourced from PubChem (CID 160688633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).