2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane

C121H154B3Br5IrNO8S- — CID 162273866

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane
SMILESCC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(B2OCCCO2)cc1
InChIInChI=1S/C33H46Br2O2.C31H44B2O4.C25H32Br2.C13H8NS.C10H13Br.C9H11BO2.Ir/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-3-5-7-9-15-25(16-10-8-6-4-2)23-17-19(26)11-13-21(23)22-14-12-20(27)18-24(22)25;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;/h16-19,22-25,36-37H,3-15,20-21H2,1-2H3;13-16,23-24H,3-12,17-22H2,1-2H3;11-14,17-18H,3-10,15-16H2,1-2H3;1-8H;4-7H,1-3H3;1-3,5-6H,4,7-8H2;/q;;;-1;;;
InChIKeyXCWWCOXQPINVPR-UHFFFAOYSA-N
MW2406.80 g/mol
LogP35.08
Rot. Bonds41

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane (PubChem CID 162273866) has the molecular formula C121H154B3Br5IrNO8S- and a molecular weight of 2406.80 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane
PubChem CID162273866
Molecular FormulaC121H154B3Br5IrNO8S-
Molecular Weight2406.80 g/mol
Exact Mass2401.72
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane
SMILESCC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(B2OCCCO2)cc1
InChIInChI=1S/C33H46Br2O2.C31H44B2O4.C25H32Br2.C13H8NS.C10H13Br.C9H11BO2.Ir/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-3-5-7-9-15-25(16-10-8-6-4-2)23-17-19(26)11-13-21(23)22-14-12-20(27)18-24(22)25;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;/h16-19,22-25,36-37H,3-15,20-21H2,1-2H3;13-16,23-24H,3-12,17-22H2,1-2H3;11-14,17-18H,3-10,15-16H2,1-2H3;1-8H;4-7H,1-3H3;1-3,5-6H,4,7-8H2;/q;;;-1;;;
InChIKeyXCWWCOXQPINVPR-UHFFFAOYSA-N
XLogP35.08
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002406.80
LogP ≤ 535.08
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'}

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane with MolForge

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium
CID 58713550
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium
CID 58713555
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
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
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine
CID 162267536
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine
CID 162267537
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
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradec-3-ene-2,4-diol;iridium
CID 162290464

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane (CID 162273866) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane is CC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(B2OCCCO2)cc1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane?
The InChIKey is XCWWCOXQPINVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46Br2O2.C31H44B2O4.C25H32Br2.C13H8NS.C10H13Br.C9H11BO2.Ir/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-3-5-7-9-15-25(16-10-8-6-4-2)23-17-19(26)11-13-21(23)22-14-12-20(27)18-24(22)25;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;/h16-19,22-25,36-37H,3-15,20-21H2,1-2H3;13-16,23-24H,3-12,17-22H2,1-2H3;11-14,17-18H,3-10,15-16H2,1-2H3;1-8H;4-7H,1-3H3;1-3,5-6H,4,7-8H2;/q;;;-1;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane has a molecular weight of 2406.80 g/mol, XLogP of 35.08, 41 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)pyridine;1-bromo-4-tert-butylbenzene;2,7-dibromo-9,9-dihexylfluorene;14-(2,7-dibromo-9-hexylfluoren-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;iridium;2-phenyl-1,3,2-dioxaborinane is sourced from PubChem (CID 162273866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).