bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium

C73H62IrN4O2-2 — CID 139253821

About bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253821) has the molecular formula C73H62IrN4O2-2 and a molecular weight of 1219.54 g/mol. Its IUPAC name is bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 139253821
• Molecular Formula: C73H62IrN4O2-2
• Molecular Weight: 1219.54 g/mol
• Exact Mass: 1219.45
• IUPAC Name: bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.[Ir]
• InChI: InChI=1S/2C34H27N2.C5H8O2.Ir/c2*1-3-34(4-2)29-21-23(31-13-9-10-20-35-31)16-18-25(29)26-19-17-24(22-30(26)34)36-32-14-7-5-11-27(32)28-12-6-8-15-33(28)36;1-4(6)3-5(2)7;/h2*5-15,17-22H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: CQMHNIIPPHYEGP-DVACKJPTSA-N
• XLogP: 18.50
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.54
LogP ≤ 5	18.50
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-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253821) is bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.[Ir].

What is the InChIKey of bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is CQMHNIIPPHYEGP-DVACKJPTSA-N. The full InChI is InChI=1S/2C34H27N2.C5H8O2.Ir/c2*1-3-34(4-2)29-21-23(31-13-9-10-20-35-31)16-18-25(29)26-19-17-24(22-30(26)34)36-32-14-7-5-11-27(32)28-12-6-8-15-33(28)36;1-4(6)3-5(2)7;/h2*5-15,17-22H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1219.54 g/mol, XLogP of 18.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).