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]tetradecane-2,4-diol;iridium

C77H102IrNO2S- — CID 58713551

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-diol;iridium
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(O)CC(C)O)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C64H94O2.C13H8NS.Ir/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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h32-39,44-45,47-48,51,54,65-66H,7-31,40-43,46H2,1-6H3;1-8H;/q;-1;
InChIKeyBYIAWOFFTLFOTK-UHFFFAOYSA-N
MW1297.95 g/mol
LogP22.77
Rot. Bonds34

About 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]tetradecane-2,4-diol;iridium

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]tetradecane-2,4-diol;iridium (PubChem CID 58713551) has the molecular formula C77H102IrNO2S- and a molecular weight of 1297.95 g/mol. Its IUPAC name is 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]tetradecane-2,4-diol;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-diol;iridium
PubChem CID58713551
Molecular FormulaC77H102IrNO2S-
Molecular Weight1297.95 g/mol
Exact Mass1297.73
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-diol;iridium
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(O)CC(C)O)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C64H94O2.C13H8NS.Ir/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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h32-39,44-45,47-48,51,54,65-66H,7-31,40-43,46H2,1-6H3;1-8H;/q;-1;
InChIKeyBYIAWOFFTLFOTK-UHFFFAOYSA-N
XLogP22.77
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.95
LogP ≤ 522.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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]tetradecane-2,4-diol;iridium 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;1,3-diphenylpropane-1,3-diol;iridium
CID 20746434
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium
CID 21044171
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]tetradecane-2,4-dione;iridium
CID 21044175
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);(Z)-4-hydroxy-4-[4-[7-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenyl]but-3-en-2-one;bis(iridium)
CID 58636188
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine
CID 58713541
14-(9-Hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
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]tetradecane-2,4-diol;iridium
CID 58713547
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium
CID 58713549
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-(4-ethenylphenyl)hexane-2,4-diol;iridium
CID 58914251
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-(4-methylphenyl)hexane-2,4-diol
CID 59386516

Frequently Asked Questions

What is the IUPAC name of 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]tetradecane-2,4-diol;iridium?
The IUPAC name of 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]tetradecane-2,4-diol;iridium (CID 58713551) is 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]tetradecane-2,4-diol;iridium.
What is the SMILES notation for 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]tetradecane-2,4-diol;iridium?
The canonical SMILES for 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]tetradecane-2,4-diol;iridium is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(O)CC(C)O)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-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-diol;iridium?
The InChIKey is BYIAWOFFTLFOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H94O2.C13H8NS.Ir/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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h32-39,44-45,47-48,51,54,65-66H,7-31,40-43,46H2,1-6H3;1-8H;/q;-1;.
What are the key properties of 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]tetradecane-2,4-diol;iridium?
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]tetradecane-2,4-diol;iridium has a molecular weight of 1297.95 g/mol, XLogP of 22.77, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]tetradecane-2,4-diol;iridium is sourced from PubChem (CID 58713551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).