bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate

C142H173BBr4Ir3N3O8S3-3 — CID 158734011

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate
SMILESBrc1ccc(-c2[c-]c3ccccc3s2)nc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.O.O.[Ir].[Ir].[Ir]
InChIInChI=1S/2C42H47BrNS.C35H52BBrO2.C13H7BrNS.2C5H8O2.3Ir.2H2O/c2*1-3-5-7-9-11-15-25-42(26-16-12-10-8-6-4-2)37-27-31(19-22-35(37)36-23-21-34(43)29-38(36)42)33-20-24-39(44-30-33)41-28-32-17-13-14-18-40(32)45-41;1-7-9-11-13-15-17-23-35(24-18-16-14-12-10-8-2)31-25-27(36-38-33(3,4)34(5,6)39-36)19-21-29(31)30-22-20-28(37)26-32(30)35;14-10-5-6-11(15-8-10)13-7-9-3-1-2-4-12(9)16-13;2*1-4(6)3-5(2)7;;;;;/h2*13-14,17-24,27,29-30H,3-12,15-16,25-26H2,1-2H3;19-22,25-26H,7-18,23-24H2,1-6H3;1-6,8H;2*3,6H,1-2H3;;;;2*1H2/q2*-1;;-1;;;;;;;
InChIKeyFMTODKUWUWMYAL-UHFFFAOYSA-N
MW3053.24 g/mol
LogP43.38
Rot. Bonds50

About bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate

bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate (PubChem CID 158734011) has the molecular formula C142H173BBr4Ir3N3O8S3-3 and a molecular weight of 3053.24 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate
PubChem CID158734011
Molecular FormulaC142H173BBr4Ir3N3O8S3-3
Molecular Weight3053.24 g/mol
Exact Mass3049.81
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate
SMILESBrc1ccc(-c2[c-]c3ccccc3s2)nc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.O.O.[Ir].[Ir].[Ir]
InChIInChI=1S/2C42H47BrNS.C35H52BBrO2.C13H7BrNS.2C5H8O2.3Ir.2H2O/c2*1-3-5-7-9-11-15-25-42(26-16-12-10-8-6-4-2)37-27-31(19-22-35(37)36-23-21-34(43)29-38(36)42)33-20-24-39(44-30-33)41-28-32-17-13-14-18-40(32)45-41;1-7-9-11-13-15-17-23-35(24-18-16-14-12-10-8-2)31-25-27(36-38-33(3,4)34(5,6)39-36)19-21-29(31)30-22-20-28(37)26-32(30)35;14-10-5-6-11(15-8-10)13-7-9-3-1-2-4-12(9)16-13;2*1-4(6)3-5(2)7;;;;;/h2*13-14,17-24,27,29-30H,3-12,15-16,25-26H2,1-2H3;19-22,25-26H,7-18,23-24H2,1-6H3;1-6,8H;2*3,6H,1-2H3;;;;2*1H2/q2*-1;;-1;;;;;;;
InChIKeyFMTODKUWUWMYAL-UHFFFAOYSA-N
XLogP43.38
TPSA194.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003053.24
LogP ≤ 543.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate with MolForge

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Related Compounds

2,5-dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 157295601
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160683905
2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140941455
5-bromo-2-(9,9-dioctylfluoren-2-yl)pyridine
CID 122679738
2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 156828225
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;iridium
CID 162290426
bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)
CID 159271884
3-bromo-9-[4-[7-(4-carbazol-9-ylphenyl)-9,9-dihexylfluoren-2-yl]phenyl]carbazole;3-bromo-9-(4-iodophenyl)carbazole;9-[4-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole
CID 158024690
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine
CID 162290466

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate (CID 158734011) is bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate is Brc1ccc(-c2[c-]c3ccccc3s2)nc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.O.O.[Ir].[Ir].[Ir].
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate?
The InChIKey is FMTODKUWUWMYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H47BrNS.C35H52BBrO2.C13H7BrNS.2C5H8O2.3Ir.2H2O/c2*1-3-5-7-9-11-15-25-42(26-16-12-10-8-6-4-2)37-27-31(19-22-35(37)36-23-21-34(43)29-38(36)42)33-20-24-39(44-30-33)41-28-32-17-13-14-18-40(32)45-41;1-7-9-11-13-15-17-23-35(24-18-16-14-12-10-8-2)31-25-27(36-38-33(3,4)34(5,6)39-36)19-21-29(31)30-22-20-28(37)26-32(30)35;14-10-5-6-11(15-8-10)13-7-9-3-1-2-4-12(9)16-13;2*1-4(6)3-5(2)7;;;;;/h2*13-14,17-24,27,29-30H,3-12,15-16,25-26H2,1-2H3;19-22,25-26H,7-18,23-24H2,1-6H3;1-6,8H;2*3,6H,1-2H3;;;;2*1H2/q2*-1;;-1;;;;;;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate?
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate has a molecular weight of 3053.24 g/mol, XLogP of 43.38, 50 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate is sourced from PubChem (CID 158734011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).