2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium

C48H36IrN2OS-2 — CID 154600701

IUPAC2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium
SMILESCC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C28H20NS.C20H16NO.Ir/c1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;/h3-7,9-17H,1-2H3;3-7,9-13H,1-2H3;/q2*-1;
InChIKeyOEQUQIWXYUTHQJ-UHFFFAOYSA-N
MW881.11 g/mol
LogP13.92
Rot. Bonds4

About 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium

2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium (PubChem CID 154600701) has the molecular formula C48H36IrN2OS-2 and a molecular weight of 881.11 g/mol. Its IUPAC name is 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium.

Molecular Properties

Compound Name2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium
PubChem CID154600701
Molecular FormulaC48H36IrN2OS-2
Molecular Weight881.11 g/mol
Exact Mass881.22
IUPAC Name2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium
SMILESCC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C28H20NS.C20H16NO.Ir/c1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;/h3-7,9-17H,1-2H3;3-7,9-13H,1-2H3;/q2*-1;
InChIKeyOEQUQIWXYUTHQJ-UHFFFAOYSA-N
XLogP13.92
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.11
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium with MolForge

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Related Compounds

iridium;4-propan-2-yl-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[10-(4-propan-2-yl-2-pyridinyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-6-yl]germane
CID 164832446
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710192
2-(3H-dibenzofuran-3-id-4-yl)-5-propan-2-ylpyridine;platinum(2+);2-pyrazol-2-id-3-ylpyridine
CID 176637504
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);iridium;iridium(3+);methanol
CID 159538148
iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686914
5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626067
iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686807
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162708806
iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane
CID 162708304
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686759
4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[6-[7-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 162708272

Frequently Asked Questions

What is the IUPAC name of 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium?
The IUPAC name of 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium (CID 154600701) is 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium.
What is the SMILES notation for 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium?
The canonical SMILES for 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium is CC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].
What is the InChIKey of 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium?
The InChIKey is OEQUQIWXYUTHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20NS.C20H16NO.Ir/c1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;/h3-7,9-17H,1-2H3;3-7,9-13H,1-2H3;/q2*-1;.
What are the key properties of 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium?
2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium has a molecular weight of 881.11 g/mol, XLogP of 13.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-anthra[1,2-b][1]benzothiol-9-id-8-yl)-5-propan-2-ylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium is sourced from PubChem (CID 154600701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).