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

C208H272B3Br3Ir2N2O10S2-2 — CID 162273870

IUPACbis(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
SMILESCC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(B2OCCCO2)cc1
InChIInChI=1S/C64H90O2.C35H52B2O4.C35H50O2.C29H40Br2.2C13H8NS.C10H13Br.C9H11BO2.2Ir/c1-7-10-13-16-23-28-41-64(42-29-24-17-14-11-8-2)60-45-50(5)33-37-56(60)58-39-35-53(48-62(58)64)52-34-38-57-55-36-32-49(4)44-59(55)63(61(57)47-52,40-27-15-12-9-3)43-30-25-21-19-18-20-22-26-31-54(66)46-51(6)65;1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37;1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8-4-6-9(11)7-5-8;1-2-5-9(6-3-1)10-11-7-4-8-12-10;;/h32-39,44-45,47-48H,7-31,40-43,46H2,1-6H3;17-20,27-28H,3-16,21-26H2,1-2H3;18-21,24-25H,5-17,22-23,26H2,1-4H3;15-18,21-22H,3-14,19-20H2,1-2H3;2*1-8H;4-7H,1-3H3;1-3,5-6H,4,7-8H2;;/q;;;;2*-1;;;;
InChIKeyGPTKPGDHZTVVFM-UHFFFAOYSA-N
MW3681.18 g/mol
LogP60.20
Rot. Bonds84

About 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

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 (PubChem CID 162273870) has the molecular formula C208H272B3Br3Ir2N2O10S2-2 and a molecular weight of 3681.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID162273870
Molecular FormulaC208H272B3Br3Ir2N2O10S2-2
Molecular Weight3681.18 g/mol
Exact Mass3677.74
IUPAC Namebis(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
SMILESCC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(B2OCCCO2)cc1
InChIInChI=1S/C64H90O2.C35H52B2O4.C35H50O2.C29H40Br2.2C13H8NS.C10H13Br.C9H11BO2.2Ir/c1-7-10-13-16-23-28-41-64(42-29-24-17-14-11-8-2)60-45-50(5)33-37-56(60)58-39-35-53(48-62(58)64)52-34-38-57-55-36-32-49(4)44-59(55)63(61(57)47-52,40-27-15-12-9-3)43-30-25-21-19-18-20-22-26-31-54(66)46-51(6)65;1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37;1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8-4-6-9(11)7-5-8;1-2-5-9(6-3-1)10-11-7-4-8-12-10;;/h32-39,44-45,47-48H,7-31,40-43,46H2,1-6H3;17-20,27-28H,3-16,21-26H2,1-2H3;18-21,24-25H,5-17,22-23,26H2,1-4H3;15-18,21-22H,3-14,19-20H2,1-2H3;2*1-8H;4-7H,1-3H3;1-3,5-6H,4,7-8H2;;/q;;;;2*-1;;;;
InChIKeyGPTKPGDHZTVVFM-UHFFFAOYSA-N
XLogP60.20
TPSA149.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds84
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003681.18
LogP ≤ 560.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 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

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium
CID 21044166
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)-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
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);1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol);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;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;tetrakis(iridium);2-phenyl-1,3,2-dioxaborinane;bis(2-phenylpyridine)
CID 162273867
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(B2OCCCO2)cc1.
What is the InChIKey of 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?
The InChIKey is GPTKPGDHZTVVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90O2.C35H52B2O4.C35H50O2.C29H40Br2.2C13H8NS.C10H13Br.C9H11BO2.2Ir/c1-7-10-13-16-23-28-41-64(42-29-24-17-14-11-8-2)60-45-50(5)33-37-56(60)58-39-35-53(48-62(58)64)52-34-38-57-55-36-32-49(4)44-59(55)63(61(57)47-52,40-27-15-12-9-3)43-30-25-21-19-18-20-22-26-31-54(66)46-51(6)65;1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37;1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8-4-6-9(11)7-5-8;1-2-5-9(6-3-1)10-11-7-4-8-12-10;;/h32-39,44-45,47-48H,7-31,40-43,46H2,1-6H3;17-20,27-28H,3-16,21-26H2,1-2H3;18-21,24-25H,5-17,22-23,26H2,1-4H3;15-18,21-22H,3-14,19-20H2,1-2H3;2*1-8H;4-7H,1-3H3;1-3,5-6H,4,7-8H2;;/q;;;;2*-1;;;;.
What are the key properties of 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?
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 has a molecular weight of 3681.18 g/mol, XLogP of 60.20, 84 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162273870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).