bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium

C51H34F4IrN4O2-2 — CID 59546725

About bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59546725) has the molecular formula C51H34F4IrN4O2-2 and a molecular weight of 1003.07 g/mol. Its IUPAC name is bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 59546725
• Molecular Formula: C51H34F4IrN4O2-2
• Molecular Weight: 1003.07 g/mol
• Exact Mass: 1003.23
• IUPAC Name: bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Fc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(F)c1.Fc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(F)c1.[Ir]
• InChI: InChI=1S/2C23H13F2N2.C5H8O2.Ir/c2*24-15-9-10-19(20(25)13-15)21-14-16(11-12-26-21)27-22-7-3-1-5-17(22)18-6-2-4-8-23(18)27;1-4(6)3-5(2)7;/h2*1-9,11-14H;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: XAGXFQOANMWIQM-DVACKJPTSA-N
• XLogP: 12.88
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.07
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59546725) is bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Fc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(F)c1.Fc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(F)c1.[Ir].

What is the InChIKey of bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is XAGXFQOANMWIQM-DVACKJPTSA-N. The full InChI is InChI=1S/2C23H13F2N2.C5H8O2.Ir/c2*24-15-9-10-19(20(25)13-15)21-14-16(11-12-26-21)27-22-7-3-1-5-17(22)18-6-2-4-8-23(18)27;1-4(6)3-5(2)7;/h2*1-9,11-14H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1003.07 g/mol, XLogP of 12.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59546725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).