3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid

C36H25IrN2O2- — CID 59621457

IUPAC3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
SMILESCC1(C)c2ccccc2-c2c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)[c-]ccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C30H20N.C6H5NO2.Ir/c1-30(2)24-14-6-5-11-21(24)28-22(13-7-15-25(28)30)27-17-23-19-10-4-3-9-18(19)20-12-8-16-26(31-27)29(20)23;8-6(9)5-3-1-2-4-7-5;/h3-12,14-17H,1-2H3;1-4H,(H,8,9);/q-1;;
InChIKeyDIENKVJZNLMLSA-UHFFFAOYSA-N
MW709.83 g/mol
LogP8.43
Rot. Bonds2

About 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid

3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid (PubChem CID 59621457) has the molecular formula C36H25IrN2O2- and a molecular weight of 709.83 g/mol. Its IUPAC name is 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
PubChem CID59621457
Molecular FormulaC36H25IrN2O2-
Molecular Weight709.83 g/mol
Exact Mass710.16
IUPAC Name3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
SMILESCC1(C)c2ccccc2-c2c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)[c-]ccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C30H20N.C6H5NO2.Ir/c1-30(2)24-14-6-5-11-21(24)28-22(13-7-15-25(28)30)27-17-23-19-10-4-3-9-18(19)20-12-8-16-26(31-27)29(20)23;8-6(9)5-3-1-2-4-7-5;/h3-12,14-17H,1-2H3;1-4H,(H,8,9);/q-1;;
InChIKeyDIENKVJZNLMLSA-UHFFFAOYSA-N
XLogP8.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 58.43
H-Bond Donors ≤ 51
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 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid (CID 59621457) is 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid is CC1(C)c2ccccc2-c2c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)[c-]ccc21.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid?
The InChIKey is DIENKVJZNLMLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N.C6H5NO2.Ir/c1-30(2)24-14-6-5-11-21(24)28-22(13-7-15-25(28)30)27-17-23-19-10-4-3-9-18(19)20-12-8-16-26(31-27)29(20)23;8-6(9)5-3-1-2-4-7-5;/h3-12,14-17H,1-2H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid?
3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid has a molecular weight of 709.83 g/mol, XLogP of 8.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-3H-fluoren-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59621457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).