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

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

iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid (PubChem CID 59622003) has the molecular formula C33H22IrN3O3S- and a molecular weight of 732.84 g/mol. Its IUPAC name is iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid.

Molecular Properties

Compound Name	iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid
PubChem CID	59622003
Molecular Formula	C33H22IrN3O3S-
Molecular Weight	732.84 g/mol
Exact Mass	733.10
IUPAC Name	iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid
SMILES	Cn1c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc2c2ccccc21.O=S(=O)(O)c1ccccn1.[Ir]
InChI	InChI=1S/C28H17N2.C5H5NO3S.Ir/c1-30-26-12-5-4-9-20(26)22-15-17(13-14-27(22)30)25-16-23-19-8-3-2-7-18(19)21-10-6-11-24(29-25)28(21)23;7-10(8,9)5-3-1-2-4-6-5;/h2-12,14-16H,1H3;1-4H,(H,7,8,9);/q-1;;
InChIKey	ANENUNHQQKKKIF-UHFFFAOYSA-N
XLogP	7.32
TPSA	85.08 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.84
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid?

The IUPAC name of iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid (CID 59622003) is iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid.

What is the SMILES notation for iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid?

The canonical SMILES for iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid is Cn1c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc2c2ccccc21.O=S(=O)(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid?

The InChIKey is ANENUNHQQKKKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N2.C5H5NO3S.Ir/c1-30-26-12-5-4-9-20(26)22-15-17(13-14-27(22)30)25-16-23-19-8-3-2-7-18(19)21-10-6-11-24(29-25)28(21)23;7-10(8,9)5-3-1-2-4-6-5;/h2-12,14-16H,1H3;1-4H,(H,7,8,9);/q-1;;.

What are the key properties of iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid?

iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid has a molecular weight of 732.84 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid is sourced from PubChem (CID 59622003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).