3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide

C191H154BBrF19IrN7O8S-2 — CID 159815467

IUPAC3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide
SMILESBrc1ccc(N(c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1.C.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].c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C72H54N4.C54H35BrN2.C25H3BF19.C22H40O6S.C12H10N.C5H8O2.CH4.Ir/c1-7-19-61(20-8-1)73(62-21-9-2-10-22-62)67-43-31-55(32-44-67)57-35-47-69(48-36-57)75(65-27-15-5-16-28-65)71-51-39-59(40-52-71)60-41-53-72(54-42-60)76(66-29-17-6-18-30-66)70-49-37-58(38-50-70)56-33-45-68(46-34-56)74(63-23-11-3-12-24-63)64-25-13-4-14-26-64;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;1-2-7(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;1-4(6)3-5(2)7;;/h1-54H;1-35H;1H3;5-18H2,1-4H3;2-7,9H,1H3;3,6H,1-2H3;1H4;/q;;-1;;-1;;;
InChIKeyMTPOQKKTPYGJOE-UHFFFAOYSA-N
MW3351.34 g/mol
LogP52.21
Rot. Bonds47

About 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-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;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide (PubChem CID 159815467) has the molecular formula C191H154BBrF19IrN7O8S-2 and a molecular weight of 3351.34 g/mol. Its IUPAC name is 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide.

Molecular Properties

Compound Name3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide
PubChem CID159815467
Molecular FormulaC191H154BBrF19IrN7O8S-2
Molecular Weight3351.34 g/mol
Exact Mass3349.02
IUPAC Name3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide
SMILESBrc1ccc(N(c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1.C.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].c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C72H54N4.C54H35BrN2.C25H3BF19.C22H40O6S.C12H10N.C5H8O2.CH4.Ir/c1-7-19-61(20-8-1)73(62-21-9-2-10-22-62)67-43-31-55(32-44-67)57-35-47-69(48-36-57)75(65-27-15-5-16-28-65)71-51-39-59(40-52-71)60-41-53-72(54-42-60)76(66-29-17-6-18-30-66)70-49-37-58(38-50-70)56-33-45-68(46-34-56)74(63-23-11-3-12-24-63)64-25-13-4-14-26-64;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;1-2-7(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;1-4(6)3-5(2)7;;/h1-54H;1-35H;1H3;5-18H2,1-4H3;2-7,9H,1H3;3,6H,1-2H3;1H4;/q;;-1;;-1;;;
InChIKeyMTPOQKKTPYGJOE-UHFFFAOYSA-N
XLogP52.21
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003351.34
LogP ≤ 552.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}

Analyze 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-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;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide (CID 159815467) is 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-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;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-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;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide is Brc1ccc(N(c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1.C.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].c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide?
The InChIKey is MTPOQKKTPYGJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N4.C54H35BrN2.C25H3BF19.C22H40O6S.C12H10N.C5H8O2.CH4.Ir/c1-7-19-61(20-8-1)73(62-21-9-2-10-22-62)67-43-31-55(32-44-67)57-35-47-69(48-36-57)75(65-27-15-5-16-28-65)71-51-39-59(40-52-71)60-41-53-72(54-42-60)76(66-29-17-6-18-30-66)70-49-37-58(38-50-70)56-33-45-68(46-34-56)74(63-23-11-3-12-24-63)64-25-13-4-14-26-64;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;1-2-7(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;1-4(6)3-5(2)7;;/h1-54H;1-35H;1H3;5-18H2,1-4H3;2-7,9H,1H3;3,6H,1-2H3;1H4;/q;;-1;;-1;;;.
What are the key properties of 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-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;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide has a molecular weight of 3351.34 g/mol, XLogP of 52.21, 47 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;1-N-(4-bromophenyl)-1-N,4-N,4-N-tri(phenanthren-9-yl)benzene-1,4-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;methane;3-methyl-2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide is sourced from PubChem (CID 159815467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).