(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-thiophen-3-id-2-yl)pyridine)

C67H56Ir2N2O4S2-2 — CID 58636169

About (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-thiophen-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-thiophen-3-id-2-yl)pyridine) (PubChem CID 58636169) has the molecular formula C67H56Ir2N2O4S2-2 and a molecular weight of 1401.76 g/mol. Its IUPAC name is (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-thiophen-3-id-2-yl)pyridine).

Molecular Properties

• Compound Name: (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-thiophen-3-id-2-yl)pyridine)
• PubChem CID: 58636169
• Molecular Formula: C67H56Ir2N2O4S2-2
• Molecular Weight: 1401.76 g/mol
• Exact Mass: 1402.30
• IUPAC Name: (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-thiophen-3-id-2-yl)pyridine)
• 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-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C49H44O4.2C9H6NS.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*1-2-6-10-8(4-1)9-5-3-7-11-9;;/h17-29,31-34,52-53H,1,6,8,10,12,14,16,30H2,2-4H3;2*1-4,6-7H;;/q;2*-1;;/b47-31-,48-32-
• InChIKey: LTQVZNKKHDAWKN-DEJMGBNUSA-N
• XLogP: 17.35
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1401.76
LogP ≤ 5	17.35
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 (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-thiophen-3-id-2-yl)pyridine)?

The IUPAC name of (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-thiophen-3-id-2-yl)pyridine) (CID 58636169) is (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-thiophen-3-id-2-yl)pyridine).

What is the SMILES notation for (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-thiophen-3-id-2-yl)pyridine)?

The canonical SMILES for (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-thiophen-3-id-2-yl)pyridine) 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-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.

What is the InChIKey of (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-thiophen-3-id-2-yl)pyridine)?

The InChIKey is LTQVZNKKHDAWKN-DEJMGBNUSA-N. The full InChI is InChI=1S/C49H44O4.2C9H6NS.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*1-2-6-10-8(4-1)9-5-3-7-11-9;;/h17-29,31-34,52-53H,1,6,8,10,12,14,16,30H2,2-4H3;2*1-4,6-7H;;/q;2*-1;;/b47-31-,48-32-;;;;.

What are the key properties of (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-thiophen-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-thiophen-3-id-2-yl)pyridine) has a molecular weight of 1401.76 g/mol, XLogP of 17.35, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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-thiophen-3-id-2-yl)pyridine) is sourced from PubChem (CID 58636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).