iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine

C34H20IrN2S2-2 — CID 164757014

IUPACiridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2sc3c4ccccc4c4ccccc4c3c2s1
InChIInChI=1S/C23H12NS2.C11H8N.Ir/c1-2-8-14(9-3-1)22-24-23-21(26-22)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)25-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-13H;1-6,8-9H;/q2*-1;
InChIKeyRREOFHJJGRKYGY-UHFFFAOYSA-N
MW712.90 g/mol
LogP9.83
Rot. Bonds2

About iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine

iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine (PubChem CID 164757014) has the molecular formula C34H20IrN2S2-2 and a molecular weight of 712.90 g/mol. Its IUPAC name is iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine
PubChem CID164757014
Molecular FormulaC34H20IrN2S2-2
Molecular Weight712.90 g/mol
Exact Mass713.07
IUPAC Nameiridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2sc3c4ccccc4c4ccccc4c3c2s1
InChIInChI=1S/C23H12NS2.C11H8N.Ir/c1-2-8-14(9-3-1)22-24-23-21(26-22)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)25-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-13H;1-6,8-9H;/q2*-1;
InChIKeyRREOFHJJGRKYGY-UHFFFAOYSA-N
XLogP9.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 59.83
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_3', 'substructure': 'N/A'}

Analyze iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine?
The IUPAC name of iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine (CID 164757014) is iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine.
What is the SMILES notation for iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine?
The canonical SMILES for iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine is [Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2sc3c4ccccc4c4ccccc4c3c2s1.
What is the InChIKey of iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine?
The InChIKey is RREOFHJJGRKYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NS2.C11H8N.Ir/c1-2-8-14(9-3-1)22-24-23-21(26-22)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)25-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-13H;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine?
iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine has a molecular weight of 712.90 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine is sourced from PubChem (CID 164757014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).