CID 156655562

C34H20IrN5OPS2-2 — CID 156655562

IUPAC—
SMILESO=P12c3ccccc3Sc3[c-]c(-c4ccccn4)cc(c31)Sc1ccccc12.[Ir].c1cnc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C23H13NOPS2.C11H7N4.Ir/c25-26-17-8-1-3-10-19(17)27-21-13-15(16-7-5-6-12-24-16)14-22(23(21)26)28-20-11-4-2-9-18(20)26;1-2-5-9-8(4-1)14-11(15-9)10-12-6-3-7-13-10;/h1-13H;1-7H;/q2*-1;
InChIKeyBAEIEFZGDJZILF-UHFFFAOYSA-N
MW801.89 g/mol
LogP6.76
Rot. Bonds2

About CID 156655562

CID 156655562 (PubChem CID 156655562) has the molecular formula C34H20IrN5OPS2-2 and a molecular weight of 801.89 g/mol.

Molecular Properties

Compound NameCID 156655562
PubChem CID156655562
Molecular FormulaC34H20IrN5OPS2-2
Molecular Weight801.89 g/mol
Exact Mass802.05
IUPAC Name—
SMILESO=P12c3ccccc3Sc3[c-]c(-c4ccccn4)cc(c31)Sc1ccccc12.[Ir].c1cnc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C23H13NOPS2.C11H7N4.Ir/c25-26-17-8-1-3-10-19(17)27-21-13-15(16-7-5-6-12-24-16)14-22(23(21)26)28-20-11-4-2-9-18(20)26;1-2-5-9-8(4-1)14-11(15-9)10-12-6-3-7-13-10;/h1-13H;1-7H;/q2*-1;
InChIKeyBAEIEFZGDJZILF-UHFFFAOYSA-N
XLogP6.76
TPSA82.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.89
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 156655630
CID 156655630
iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide
CID 59010560
2-phenylpyridine;platinum(2+);2-pyridin-2-ylbenzimidazol-1-ide
CID 20807166
CID 156655640
CID 156655640
CID 156655631
CID 156655631
3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide
CID 164702110
CID 156655380
CID 156655380
8,8,14,14-tetramethyl-11-pyridin-2-yl-1λ5-phospha-8,14-disilapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
CID 156655386
2-[6-(benzimidazol-1-id-2-yl)-2-pyridinyl]benzimidazol-1-ide;bis(oxygen(2-));bis(pyridine);uranium
CID 139140868
8,8,14,14-tetramethyl-11-pyridin-2-yl-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
CID 156655217
CID 156655563
CID 156655563
manganese(2+);2-pyridin-2-yl-1H-benzimidazole;2-pyridin-2-ylbenzimidazol-1-ide;cyanate;dihydrate
CID 139176806

Frequently Asked Questions

What is the IUPAC name of CID 156655562?
The IUPAC name of CID 156655562 (CID 156655562) is not available.
What is the SMILES notation for CID 156655562?
The canonical SMILES for CID 156655562 is O=P12c3ccccc3Sc3[c-]c(-c4ccccn4)cc(c31)Sc1ccccc12.[Ir].c1cnc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of CID 156655562?
The InChIKey is BAEIEFZGDJZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NOPS2.C11H7N4.Ir/c25-26-17-8-1-3-10-19(17)27-21-13-15(16-7-5-6-12-24-16)14-22(23(21)26)28-20-11-4-2-9-18(20)26;1-2-5-9-8(4-1)14-11(15-9)10-12-6-3-7-13-10;/h1-13H;1-7H;/q2*-1;.
What are the key properties of CID 156655562?
CID 156655562 has a molecular weight of 801.89 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655562 is sourced from PubChem (CID 156655562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).