bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)

C218H251Br5Ir2N6O4S2-2 — CID 162267532

IUPACbis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)
SMILESBrc1ccc2c(c1)C(CCCCCCCCCCn1c3ccccc3c3ccccc31)(CCCCCCCCCCn1c3ccccc3c3ccccc31)c1cc(Br)ccc1-2.CC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCCCn3c5ccccc5c5ccccc53)(CCCCCCCCCCn3c5ccccc5c5ccccc53)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C92H114N2O2.C57H62Br2N2.C33H46Br2O2.2C13H8NS.C10H13Br.2Ir/c1-5-6-7-35-58-91(59-36-21-15-9-8-14-20-26-41-74(96)66-71(4)95)83-64-69(2)50-54-75(83)77-56-52-72(67-85(77)91)73-53-57-78-76-55-51-70(3)65-84(76)92(86(78)68-73,60-37-22-16-10-12-18-24-39-62-93-87-46-31-27-42-79(87)80-43-28-32-47-88(80)93)61-38-23-17-11-13-19-25-40-63-94-89-48-33-29-44-81(89)82-45-30-34-49-90(82)94;58-43-33-35-45-46-36-34-44(59)42-52(46)57(51(45)41-43,37-21-9-5-1-3-7-11-23-39-60-53-29-17-13-25-47(53)48-26-14-18-30-54(48)60)38-22-10-6-2-4-8-12-24-40-61-55-31-19-15-27-49(55)50-28-16-20-32-56(50)61;1-3-4-5-13-20-33(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;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;;/h27-34,42-57,64-68,71,95-96H,5-26,35-41,58-63H2,1-4H3;13-20,25-36,41-42H,1-12,21-24,37-40H2;16-19,22-25,36-37H,3-15,20-21H2,1-2H3;2*1-8H;4-7H,1-3H3;;/q;;;2*-1;;;
InChIKeyVRGFQIYMPGYSIC-UHFFFAOYSA-N
MW3867.53 g/mol
LogP67.39
Rot. Bonds81

About bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)

bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium) (PubChem CID 162267532) has the molecular formula C218H251Br5Ir2N6O4S2-2 and a molecular weight of 3867.53 g/mol. Its IUPAC name is bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium).

Molecular Properties

Compound Namebis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)
PubChem CID162267532
Molecular FormulaC218H251Br5Ir2N6O4S2-2
Molecular Weight3867.53 g/mol
Exact Mass3861.42
IUPAC Namebis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)
SMILESBrc1ccc2c(c1)C(CCCCCCCCCCn1c3ccccc3c3ccccc31)(CCCCCCCCCCn1c3ccccc3c3ccccc31)c1cc(Br)ccc1-2.CC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCCCn3c5ccccc5c5ccccc53)(CCCCCCCCCCn3c5ccccc5c5ccccc53)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C92H114N2O2.C57H62Br2N2.C33H46Br2O2.2C13H8NS.C10H13Br.2Ir/c1-5-6-7-35-58-91(59-36-21-15-9-8-14-20-26-41-74(96)66-71(4)95)83-64-69(2)50-54-75(83)77-56-52-72(67-85(77)91)73-53-57-78-76-55-51-70(3)65-84(76)92(86(78)68-73,60-37-22-16-10-12-18-24-39-62-93-87-46-31-27-42-79(87)80-43-28-32-47-88(80)93)61-38-23-17-11-13-19-25-40-63-94-89-48-33-29-44-81(89)82-45-30-34-49-90(82)94;58-43-33-35-45-46-36-34-44(59)42-52(46)57(51(45)41-43,37-21-9-5-1-3-7-11-23-39-60-53-29-17-13-25-47(53)48-26-14-18-30-54(48)60)38-22-10-6-2-4-8-12-24-40-61-55-31-19-15-27-49(55)50-28-16-20-32-56(50)61;1-3-4-5-13-20-33(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;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;;/h27-34,42-57,64-68,71,95-96H,5-26,35-41,58-63H2,1-4H3;13-20,25-36,41-42H,1-12,21-24,37-40H2;16-19,22-25,36-37H,3-15,20-21H2,1-2H3;2*1-8H;4-7H,1-3H3;;/q;;;2*-1;;;
InChIKeyVRGFQIYMPGYSIC-UHFFFAOYSA-N
XLogP67.39
TPSA126.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds81
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003867.53
LogP ≤ 567.39
H-Bond Donors ≤ 54
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'}

Analyze bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)?
The IUPAC name of bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium) (CID 162267532) is bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium).
What is the SMILES notation for bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)?
The canonical SMILES for bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium) is Brc1ccc2c(c1)C(CCCCCCCCCCn1c3ccccc3c3ccccc31)(CCCCCCCCCCn1c3ccccc3c3ccccc31)c1cc(Br)ccc1-2.CC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCCCn3c5ccccc5c5ccccc53)(CCCCCCCCCCn3c5ccccc5c5ccccc53)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)?
The InChIKey is VRGFQIYMPGYSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H114N2O2.C57H62Br2N2.C33H46Br2O2.2C13H8NS.C10H13Br.2Ir/c1-5-6-7-35-58-91(59-36-21-15-9-8-14-20-26-41-74(96)66-71(4)95)83-64-69(2)50-54-75(83)77-56-52-72(67-85(77)91)73-53-57-78-76-55-51-70(3)65-84(76)92(86(78)68-73,60-37-22-16-10-12-18-24-39-62-93-87-46-31-27-42-79(87)80-43-28-32-47-88(80)93)61-38-23-17-11-13-19-25-40-63-94-89-48-33-29-44-81(89)82-45-30-34-49-90(82)94;58-43-33-35-45-46-36-34-44(59)42-52(46)57(51(45)41-43,37-21-9-5-1-3-7-11-23-39-60-53-29-17-13-25-47(53)48-26-14-18-30-54(48)60)38-22-10-6-2-4-8-12-24-40-61-55-31-19-15-27-49(55)50-28-16-20-32-56(50)61;1-3-4-5-13-20-33(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;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;;/h27-34,42-57,64-68,71,95-96H,5-26,35-41,58-63H2,1-4H3;13-20,25-36,41-42H,1-12,21-24,37-40H2;16-19,22-25,36-37H,3-15,20-21H2,1-2H3;2*1-8H;4-7H,1-3H3;;/q;;;2*-1;;;.
What are the key properties of bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)?
bis(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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium) has a molecular weight of 3867.53 g/mol, XLogP of 67.39, 81 rotatable bonds, 4 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)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;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium) is sourced from PubChem (CID 162267532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).