1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide

C253H389Br2Ir4N8O17+ — CID 159320430

IUPAC1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide
SMILESC.CCCCBr.CCCCn1c[n+](C)cc1COc1c(CC(/C=C(\C)C(C)(C)C)=C(/C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC.CCCCn1c[n+](C)cc1COc1c(CC(/C=C(\C)C(C)(C)C)=C(/C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC.CCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)[c-][n+]1CCC.CCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)cn1.[Br-].[C-]#[O+].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C63H97N2O4.C62H94N2O4.C59H88N2O4.C4H9Br.CO.CH4.BrH.4Ir/c2*1-21-26-27-65-43-64(20)41-56(65)42-69-59-48(32-47(45(7)66-28-22-2)31-44(6)60(8,9)10)36-54(62(14,15)16)40-52(59)34-51-39-55(63(17,18)19)38-50(58(51)68-30-24-4)33-49-37-53(61(11,12)13)35-46(25-5)57(49)67-29-23-3;1-21-26-64-42-63(20)40-55(64)41-68-58-47(31-46(44(7)65-27-22-2)30-43(6)59(8,9)10)35-53(61(14,15)16)39-51(58)33-50-38-54(62(17,18)19)37-49(57(50)67-29-24-4)32-48-36-52(60(11,12)13)34-45(25-5)56(48)66-28-23-3;1-20-24-62-41(6)43(27-40(5)56(7,8)9)28-44-32-50(58(13,14)15)36-48(55(44)65-38-52-37-61(19)39-60-52)30-47-35-51(59(16,17)18)34-46(54(47)64-26-22-3)29-45-33-49(57(10,11)12)31-42(23-4)53(45)63-25-21-2;1-2-3-4-5;1-2;;;;;;/h2*31,35-41,43H,21-30,32-34,42H2,1-20H3;30,34-40H,21-29,31-33,41H2,1-20H3;27,31-37,39H,20-26,28-30,38H2,1-19H3;2-4H2,1H3;;1H4;1H;;;;/q2*+1;;;;;;;;;;/p-1/b2*44-31+,47-45-;43-30+,46-44-;40-27+,43-41-;;;;;;;;
InChIKeyKYUBVRIRTIYMRD-NQQWYNJOSA-M
MW4743.61 g/mol
LogP63.06
Rot. Bonds90

About 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide

1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide (PubChem CID 159320430) has the molecular formula C253H389Br2Ir4N8O17+ and a molecular weight of 4743.61 g/mol. Its IUPAC name is 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide.

Molecular Properties

Compound Name1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide
PubChem CID159320430
Molecular FormulaC253H389Br2Ir4N8O17+
Molecular Weight4743.61 g/mol
Exact Mass4741.67
IUPAC Name1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide
SMILESC.CCCCBr.CCCCn1c[n+](C)cc1COc1c(CC(/C=C(\C)C(C)(C)C)=C(/C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC.CCCCn1c[n+](C)cc1COc1c(CC(/C=C(\C)C(C)(C)C)=C(/C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC.CCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)[c-][n+]1CCC.CCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)cn1.[Br-].[C-]#[O+].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C63H97N2O4.C62H94N2O4.C59H88N2O4.C4H9Br.CO.CH4.BrH.4Ir/c2*1-21-26-27-65-43-64(20)41-56(65)42-69-59-48(32-47(45(7)66-28-22-2)31-44(6)60(8,9)10)36-54(62(14,15)16)40-52(59)34-51-39-55(63(17,18)19)38-50(58(51)68-30-24-4)33-49-37-53(61(11,12)13)35-46(25-5)57(49)67-29-23-3;1-21-26-64-42-63(20)40-55(64)41-68-58-47(31-46(44(7)65-27-22-2)30-43(6)59(8,9)10)35-53(61(14,15)16)39-51(58)33-50-38-54(62(17,18)19)37-49(57(50)67-29-24-4)32-48-36-52(60(11,12)13)34-45(25-5)56(48)66-28-23-3;1-20-24-62-41(6)43(27-40(5)56(7,8)9)28-44-32-50(58(13,14)15)36-48(55(44)65-38-52-37-61(19)39-60-52)30-47-35-51(59(16,17)18)34-46(54(47)64-26-22-3)29-45-33-49(57(10,11)12)31-42(23-4)53(45)63-25-21-2;1-2-3-4-5;1-2;;;;;;/h2*31,35-41,43H,21-30,32-34,42H2,1-20H3;30,34-40H,21-29,31-33,41H2,1-20H3;27,31-37,39H,20-26,28-30,38H2,1-19H3;2-4H2,1H3;;1H4;1H;;;;/q2*+1;;;;;;;;;;/p-1/b2*44-31+,47-45-;43-30+,46-44-;40-27+,43-41-;;;;;;;;
InChIKeyKYUBVRIRTIYMRD-NQQWYNJOSA-M
XLogP63.06
TPSA211.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds90
Heavy Atoms284
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004743.61
LogP ≤ 563.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate
CID 139191185
(15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol
CID 118328509
4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole
CID 118328512
3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium
CID 118328513
4-[[4-Tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole
CID 123439007
3-Butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium
CID 123443167
disodium;4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenol;4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenolate;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;bis(4-(chloromethyl)-1-methylimidazole);hydride;(1-methylimidazol-4-yl)methanol;thionyl dichloride
CID 157114943
bis(1-[2-[2-methoxy-5-[(2S,3R)-4-(4-methoxy-3-methylphenyl)-2,3-dimethylbutyl]phenoxy]ethyl]-2-methylimidazole);bis(1-[2-[2-methoxy-5-[(2S,3R)-4-(4-methoxy-3-methylphenyl)-2,3-dimethylbutyl]phenoxy]ethyl]-4-methylimidazole)
CID 157680331
(1-methylimidazol-4-yl)methanol;(15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol;(15E)-5,11,21-tritert-butyl-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,24,25-tetrol
CID 160338088
1-Methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole
CID 10887677
2-[[5,11,17,23,29,35-Hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole
CID 11564409
2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 12122317

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide?
The IUPAC name of 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide (CID 159320430) is 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide.
What is the SMILES notation for 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide?
The canonical SMILES for 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide is C.CCCCBr.CCCCn1c[n+](C)cc1COc1c(CC(/C=C(\C)C(C)(C)C)=C(/C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC.CCCCn1c[n+](C)cc1COc1c(CC(/C=C(\C)C(C)(C)C)=C(/C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC.CCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)[c-][n+]1CCC.CCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)cn1.[Br-].[C-]#[O+].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide?
The InChIKey is KYUBVRIRTIYMRD-NQQWYNJOSA-M. The full InChI is InChI=1S/2C63H97N2O4.C62H94N2O4.C59H88N2O4.C4H9Br.CO.CH4.BrH.4Ir/c2*1-21-26-27-65-43-64(20)41-56(65)42-69-59-48(32-47(45(7)66-28-22-2)31-44(6)60(8,9)10)36-54(62(14,15)16)40-52(59)34-51-39-55(63(17,18)19)38-50(58(51)68-30-24-4)33-49-37-53(61(11,12)13)35-46(25-5)57(49)67-29-23-3;1-21-26-64-42-63(20)40-55(64)41-68-58-47(31-46(44(7)65-27-22-2)30-43(6)59(8,9)10)35-53(61(14,15)16)39-51(58)33-50-38-54(62(17,18)19)37-49(57(50)67-29-24-4)32-48-36-52(60(11,12)13)34-45(25-5)56(48)66-28-23-3;1-20-24-62-41(6)43(27-40(5)56(7,8)9)28-44-32-50(58(13,14)15)36-48(55(44)65-38-52-37-61(19)39-60-52)30-47-35-51(59(16,17)18)34-46(54(47)64-26-22-3)29-45-33-49(57(10,11)12)31-42(23-4)53(45)63-25-21-2;1-2-3-4-5;1-2;;;;;;/h2*31,35-41,43H,21-30,32-34,42H2,1-20H3;30,34-40H,21-29,31-33,41H2,1-20H3;27,31-37,39H,20-26,28-30,38H2,1-19H3;2-4H2,1H3;;1H4;1H;;;;/q2*+1;;;;;;;;;;/p-1/b2*44-31+,47-45-;43-30+,46-44-;40-27+,43-41-;;;;;;;;.
What are the key properties of 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide?
1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide has a molecular weight of 4743.61 g/mol, XLogP of 63.06, 90 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;bis(3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium);4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole;4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methyl-3-propyl-2H-imidazol-3-ium-2-ide;carbon monoxide;tetrakis(iridium);methane;bromide is sourced from PubChem (CID 159320430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).