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

C105H122IrN3O2S- — CID 162290426

IUPAC2-(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
SMILESCCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCCCn3c5ccccc5c5ccccc53)(CCCCCCCCCCn3c5ccccc5c5ccccc53)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C92H114N2O2.C13H8NS.Ir/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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h27-34,42-57,64-68,71,95-96H,5-26,35-41,58-63H2,1-4H3;1-8H;/q;-1;
InChIKeyCJAYGQBTDKYLMH-UHFFFAOYSA-N
MW1682.43 g/mol
LogP30.60
Rot. Bonds41

About 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

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 (PubChem CID 162290426) has the molecular formula C105H122IrN3O2S- and a molecular weight of 1682.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162290426
Molecular FormulaC105H122IrN3O2S-
Molecular Weight1682.43 g/mol
Exact Mass1681.89
IUPAC Name2-(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
SMILESCCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCCCn3c5ccccc5c5ccccc53)(CCCCCCCCCCn3c5ccccc5c5ccccc53)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C92H114N2O2.C13H8NS.Ir/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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h27-34,42-57,64-68,71,95-96H,5-26,35-41,58-63H2,1-4H3;1-8H;/q;-1;
InChIKeyCJAYGQBTDKYLMH-UHFFFAOYSA-N
XLogP30.60
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001682.43
LogP ≤ 530.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
CID 158208152
9-[6-[2-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-7-[7-[7-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]dibenzothiophen-3-yl]-9-(6-carbazol-9-ylhexyl)fluoren-9-yl]hexyl]carbazole
CID 102527375
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
14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
azane;iridium;2-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(4-methyl-2-pyridinyl)-9,9-dioctyl-6H-fluoren-6-id-2-yl]pyridine;bis(2-phenylpyridine)
CID 59254104
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-[2-[7-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-9,9-dioctylfluoren-2-yl]pyrimidin-5-yl]phenyl]carbazole
CID 118345689
4-[4-[7-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9,9-diheptylfluoren-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 89022451
3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline
CID 102473823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1(CCCCCCCCCCC(O)=CC(C)O)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCCCn3c5ccccc5c5ccccc53)(CCCCCCCCCCn3c5ccccc5c5ccccc53)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 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?
The InChIKey is CJAYGQBTDKYLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H114N2O2.C13H8NS.Ir/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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h27-34,42-57,64-68,71,95-96H,5-26,35-41,58-63H2,1-4H3;1-8H;/q;-1;.
What are the key properties of 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?
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 has a molecular weight of 1682.43 g/mol, XLogP of 30.60, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162290426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).