bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium

C87H82IrN4O2-2 — CID 139253751

About bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253751) has the molecular formula C87H82IrN4O2-2 and a molecular weight of 1407.86 g/mol. Its IUPAC name is bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 139253751
• Molecular Formula: C87H82IrN4O2-2
• Molecular Weight: 1407.86 g/mol
• Exact Mass: 1407.61
• IUPAC Name: bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3[c-]cccc3)nc3ccccc23)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3[c-]cccc3)nc3ccccc23)cc1.[Ir]
• InChI: InChI=1S/2C41H37N2.C5H8O2.Ir/c2*1-40(2,3)29-18-22-38-34(24-29)35-25-30(41(4,5)6)19-23-39(35)43(38)31-20-16-27(17-21-31)33-26-37(28-12-8-7-9-13-28)42-36-15-11-10-14-32(33)36;1-4(6)3-5(2)7;/h2*7-12,14-26H,1-6H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: PEYDLCIKXNGTTQ-DVACKJPTSA-N
• XLogP: 23.16
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1407.86
LogP ≤ 5	23.16
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(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253751) is bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3[c-]cccc3)nc3ccccc23)cc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3[c-]cccc3)nc3ccccc23)cc1.[Ir].

What is the InChIKey of bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is PEYDLCIKXNGTTQ-DVACKJPTSA-N. The full InChI is InChI=1S/2C41H37N2.C5H8O2.Ir/c2*1-40(2,3)29-18-22-38-34(24-29)35-25-30(41(4,5)6)19-23-39(35)43(38)31-20-16-27(17-21-31)33-26-37(28-12-8-7-9-13-28)42-36-15-11-10-14-32(33)36;1-4(6)3-5(2)7;/h2*7-12,14-26H,1-6H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium?

bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1407.86 g/mol, XLogP of 23.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).