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);bis(iridium)

C100H122BBr3Ir2N2O6S2-2 — CID 158647293

IUPAC2-(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);bis(iridium)
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(B3OC(C)(C)C(C)(C)O3)cc21.[Ir].[Ir]
InChIInChI=1S/C42H47BrNS.C35H52BBrO2.C13H7BrNS.2C5H8O2.2Ir/c1-3-5-7-9-11-15-25-42(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;;/h13-14,17-24,27,29-30H,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;;/q-1;;-1;;;;
InChIKeyDODOXXYSWJAEPU-UHFFFAOYSA-N
MW2147.18 g/mol
LogP31.07
Rot. Bonds34

About 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);bis(iridium)

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);bis(iridium) (PubChem CID 158647293) has the molecular formula C100H122BBr3Ir2N2O6S2-2 and a molecular weight of 2147.18 g/mol. Its IUPAC name is 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);bis(iridium).

Molecular Properties

Compound Name2-(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);bis(iridium)
PubChem CID158647293
Molecular FormulaC100H122BBr3Ir2N2O6S2-2
Molecular Weight2147.18 g/mol
Exact Mass2144.57
IUPAC Name2-(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);bis(iridium)
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(B3OC(C)(C)C(C)(C)O3)cc21.[Ir].[Ir]
InChIInChI=1S/C42H47BrNS.C35H52BBrO2.C13H7BrNS.2C5H8O2.2Ir/c1-3-5-7-9-11-15-25-42(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;;/h13-14,17-24,27,29-30H,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;;/q-1;;-1;;;;
InChIKeyDODOXXYSWJAEPU-UHFFFAOYSA-N
XLogP31.07
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002147.18
LogP ≤ 531.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 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);bis(iridium) with MolForge

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58612948
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2,7-dibromo-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 157663806
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 158203447
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
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 159696714
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;4-hydroxypent-3-en-2-one;iridium
CID 161554780
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-bromo-4-tert-butylbenzene;2,7-dibromo-9-heptyl-9-octylfluorene;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;tetrakis(iridium);2-phenyl-1,3,2-dioxaborinane;bis(2-phenylpyridine)
CID 162273869
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dioctylfluorene;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenyl-1,3,2-dioxaborinane
CID 162273870
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine
CID 162290425

Frequently Asked Questions

What is the IUPAC name of 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);bis(iridium)?
The IUPAC name of 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);bis(iridium) (CID 158647293) is 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);bis(iridium).
What is the SMILES notation for 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);bis(iridium)?
The canonical SMILES for 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);bis(iridium) 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(B3OC(C)(C)C(C)(C)O3)cc21.[Ir].[Ir].
What is the InChIKey of 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);bis(iridium)?
The InChIKey is DODOXXYSWJAEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47BrNS.C35H52BBrO2.C13H7BrNS.2C5H8O2.2Ir/c1-3-5-7-9-11-15-25-42(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;;/h13-14,17-24,27,29-30H,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;;/q-1;;-1;;;;.
What are the key properties of 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);bis(iridium)?
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);bis(iridium) has a molecular weight of 2147.18 g/mol, XLogP of 31.07, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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);bis(iridium) is sourced from PubChem (CID 158647293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).