bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen

C75H76Ir2N2O4S2-2 — CID 160686355

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(C(O)=CC(C)=O)cc3)ccc2-c2ccc(-c3ccc(C(O)=CC(C)=O)cc3)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C49H44O4.2C13H8NS.2Ir.8H2/c1-5-7-9-11-13-15-29-49(30-16-14-12-10-8-6-2)45-33-41(37-17-21-39(22-18-37)47(52)31-35(3)50)25-27-43(45)44-28-26-42(34-46(44)49)38-19-23-40(24-20-38)48(53)32-36(4)51;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;;;;;;;;;/h17-29,31-34,52-53H,1,6,8,10,12,14,16,30H2,2-4H3;2*1-8H;;;8*1H/q;2*-1;;;;;;;;;;
InChIKeyNMTWJXLWFZKQLF-UHFFFAOYSA-N
MW1518.01 g/mol
LogP21.62
Rot. Bonds16

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen (PubChem CID 160686355) has the molecular formula C75H76Ir2N2O4S2-2 and a molecular weight of 1518.01 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen
PubChem CID160686355
Molecular FormulaC75H76Ir2N2O4S2-2
Molecular Weight1518.01 g/mol
Exact Mass1518.45
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(C(O)=CC(C)=O)cc3)ccc2-c2ccc(-c3ccc(C(O)=CC(C)=O)cc3)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C49H44O4.2C13H8NS.2Ir.8H2/c1-5-7-9-11-13-15-29-49(30-16-14-12-10-8-6-2)45-33-41(37-17-21-39(22-18-37)47(52)31-35(3)50)25-27-43(45)44-28-26-42(34-46(44)49)38-19-23-40(24-20-38)48(53)32-36(4)51;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;;;;;;;;;/h17-29,31-34,52-53H,1,6,8,10,12,14,16,30H2,2-4H3;2*1-8H;;;8*1H/q;2*-1;;;;;;;;;;
InChIKeyNMTWJXLWFZKQLF-UHFFFAOYSA-N
XLogP21.62
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001518.01
LogP ≤ 521.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen 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);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen (CID 160686355) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen is C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(C(O)=CC(C)=O)cc3)ccc2-c2ccc(-c3ccc(C(O)=CC(C)=O)cc3)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[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);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen?
The InChIKey is NMTWJXLWFZKQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44O4.2C13H8NS.2Ir.8H2/c1-5-7-9-11-13-15-29-49(30-16-14-12-10-8-6-2)45-33-41(37-17-21-39(22-18-37)47(52)31-35(3)50)25-27-43(45)44-28-26-42(34-46(44)49)38-19-23-40(24-20-38)48(53)32-36(4)51;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;;;;;;;;;/h17-29,31-34,52-53H,1,6,8,10,12,14,16,30H2,2-4H3;2*1-8H;;;8*1H/q;2*-1;;;;;;;;;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen has a molecular weight of 1518.01 g/mol, XLogP of 21.62, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxy-4-[4-[7-[4-(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);molecular hydrogen is sourced from PubChem (CID 160686355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).