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)

C75H60Ir2N2O4S2-2 — CID 58636188

About 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)

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) (PubChem CID 58636188) has the molecular formula C75H60Ir2N2O4S2-2 and a molecular weight of 1501.88 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 58636188
• Molecular Formula: C75H60Ir2N2O4S2-2
• Molecular Weight: 1501.88 g/mol
• Exact Mass: 1502.33
• IUPAC Name: 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)
• SMILES: C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(/C(O)=C/C(C)=O)cc3)ccc2-c2ccc(-c3ccc(/C(O)=C/C(C)=O)cc3)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C49H44O4.2C13H8NS.2Ir/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;;/q;2*-1;;/b47-31-,48-32-
• InChIKey: HZZCXDXXRBYALQ-DEJMGBNUSA-N
• XLogP: 19.65
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.88
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(/C(O)=C/C(C)=O)cc3)ccc2-c2ccc(-c3ccc(/C(O)=C/C(C)=O)cc3)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);(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)?

The InChIKey is HZZCXDXXRBYALQ-DEJMGBNUSA-N. The full InChI is InChI=1S/C49H44O4.2C13H8NS.2Ir/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;;/q;2*-1;;/b47-31-,48-32-;;;;.

What are the key properties of 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)?

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) has a molecular weight of 1501.88 g/mol, XLogP of 19.65, 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);(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) is sourced from PubChem (CID 58636188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).