iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)

C73H90IrN4O4-2 — CID 153309737

About iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)

iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine) (PubChem CID 153309737) has the molecular formula C73H90IrN4O4-2 and a molecular weight of 1279.76 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine).

Molecular Properties

• Compound Name: iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)
• PubChem CID: 153309737
• Molecular Formula: C73H90IrN4O4-2
• Molecular Weight: 1279.76 g/mol
• Exact Mass: 1279.66
• IUPAC Name: iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)
• SMILES: C=CCCCCCCCOc1ccc(-c2c(C)c(C)c(-c3ccnc(-c4ccc[n-]4)c3)c(C)c2C)cc1.C=CCCCCCCCOc1ccc(-c2c(C)c(C)c(-c3ccnc(-c4ccc[n-]4)c3)c(C)c2C)cc1.CC(O)CC(C)O.[Ir]
• InChI: InChI=1S/2C34H39N2O.C5H12O2.Ir/c2*1-6-7-8-9-10-11-12-22-37-30-17-15-28(16-18-30)33-24(2)26(4)34(27(5)25(33)3)29-19-21-36-32(23-29)31-14-13-20-35-31;1-4(6)3-5(2)7;/h2*6,13-21,23H,1,7-12,22H2,2-5H3;4-7H,3H2,1-2H3;/q2*-1
• InChIKey: XETXDROPFKTNMY-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 112.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.76
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)?

The IUPAC name of iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine) (CID 153309737) is iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine).

What is the SMILES notation for iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)?

The canonical SMILES for iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine) is C=CCCCCCCCOc1ccc(-c2c(C)c(C)c(-c3ccnc(-c4ccc[n-]4)c3)c(C)c2C)cc1.C=CCCCCCCCOc1ccc(-c2c(C)c(C)c(-c3ccnc(-c4ccc[n-]4)c3)c(C)c2C)cc1.CC(O)CC(C)O.[Ir].

What is the InChIKey of iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)?

The InChIKey is XETXDROPFKTNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H39N2O.C5H12O2.Ir/c2*1-6-7-8-9-10-11-12-22-37-30-17-15-28(16-18-30)33-24(2)26(4)34(27(5)25(33)3)29-19-21-36-32(23-29)31-14-13-20-35-31;1-4(6)3-5(2)7;/h2*6,13-21,23H,1,7-12,22H2,2-5H3;4-7H,3H2,1-2H3;/q2*-1;;.

What are the key properties of iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)?

iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine) has a molecular weight of 1279.76 g/mol, XLogP of 18.49, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine) is sourced from PubChem (CID 153309737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).