5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium

C34H36IrNO2- — CID 59757343

IUPAC5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium
SMILESCCC(C)COc1ccc(C2(c3ccc(OCC(C)CC)cc3)c3ccc[c-]c3-c3ncccc32)cc1.[Ir]
InChIInChI=1S/C34H36NO2.Ir/c1-5-24(3)22-36-28-17-13-26(14-18-28)34(27-15-19-29(20-16-27)37-23-25(4)6-2)31-11-8-7-10-30(31)33-32(34)12-9-21-35-33;/h7-9,11-21,24-25H,5-6,22-23H2,1-4H3;/q-1;
InChIKeyISVFWIQEWQBMIZ-UHFFFAOYSA-N
MW682.88 g/mol
LogP8.09
Rot. Bonds10

About 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium

5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium (PubChem CID 59757343) has the molecular formula C34H36IrNO2- and a molecular weight of 682.88 g/mol. Its IUPAC name is 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium.

Molecular Properties

Compound Name5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium
PubChem CID59757343
Molecular FormulaC34H36IrNO2-
Molecular Weight682.88 g/mol
Exact Mass683.24
IUPAC Name5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium
SMILESCCC(C)COc1ccc(C2(c3ccc(OCC(C)CC)cc3)c3ccc[c-]c3-c3ncccc32)cc1.[Ir]
InChIInChI=1S/C34H36NO2.Ir/c1-5-24(3)22-36-28-17-13-26(14-18-28)34(27-15-19-29(20-16-27)37-23-25(4)6-2)31-11-8-7-10-30(31)33-32(34)12-9-21-35-33;/h7-9,11-21,24-25H,5-6,22-23H2,1-4H3;/q-1;
InChIKeyISVFWIQEWQBMIZ-UHFFFAOYSA-N
XLogP8.09
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.88
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium?
The IUPAC name of 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium (CID 59757343) is 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium.
What is the SMILES notation for 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium?
The canonical SMILES for 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium is CCC(C)COc1ccc(C2(c3ccc(OCC(C)CC)cc3)c3ccc[c-]c3-c3ncccc32)cc1.[Ir].
What is the InChIKey of 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium?
The InChIKey is ISVFWIQEWQBMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NO2.Ir/c1-5-24(3)22-36-28-17-13-26(14-18-28)34(27-15-19-29(20-16-27)37-23-25(4)6-2)31-11-8-7-10-30(31)33-32(34)12-9-21-35-33;/h7-9,11-21,24-25H,5-6,22-23H2,1-4H3;/q-1;.
What are the key properties of 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium?
5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium has a molecular weight of 682.88 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;iridium is sourced from PubChem (CID 59757343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).