4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)

C28H37IrN4S2 — CID 140678541

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)
SMILESCC(C)[N-]C([N-]C(C)C)N(C(C)C)C(C)C.[Ir+3].[c-]1c(-c2nccc3sccc23)sc2ccccc12
InChIInChI=1S/C15H8NS2.C13H29N3.Ir/c1-2-4-12-10(3-1)9-14(18-12)15-11-6-8-17-13(11)5-7-16-15;1-9(2)14-13(15-10(3)4)16(11(5)6)12(7)8;/h1-8H;9-13H,1-8H3;/q-1;-2;+3
InChIKeyOZOKGMWZUPHRTJ-UHFFFAOYSA-N
MW685.98 g/mol
LogP8.93
Rot. Bonds8

About 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)

4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) (PubChem CID 140678541) has the molecular formula C28H37IrN4S2 and a molecular weight of 685.98 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+).

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)
PubChem CID140678541
Molecular FormulaC28H37IrN4S2
Molecular Weight685.98 g/mol
Exact Mass686.21
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)
SMILESCC(C)[N-]C([N-]C(C)C)N(C(C)C)C(C)C.[Ir+3].[c-]1c(-c2nccc3sccc23)sc2ccccc12
InChIInChI=1S/C15H8NS2.C13H29N3.Ir/c1-2-4-12-10(3-1)9-14(18-12)15-11-6-8-17-13(11)5-7-16-15;1-9(2)14-13(15-10(3)4)16(11(5)6)12(7)8;/h1-8H;9-13H,1-8H3;/q-1;-2;+3
InChIKeyOZOKGMWZUPHRTJ-UHFFFAOYSA-N
XLogP8.93
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.98
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) (CID 140678541) is 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+).
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) is CC(C)[N-]C([N-]C(C)C)N(C(C)C)C(C)C.[Ir+3].[c-]1c(-c2nccc3sccc23)sc2ccccc12.
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)?
The InChIKey is OZOKGMWZUPHRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8NS2.C13H29N3.Ir/c1-2-4-12-10(3-1)9-14(18-12)15-11-6-8-17-13(11)5-7-16-15;1-9(2)14-13(15-10(3)4)16(11(5)6)12(7)8;/h1-8H;9-13H,1-8H3;/q-1;-2;+3.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)?
4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) has a molecular weight of 685.98 g/mol, XLogP of 8.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) is sourced from PubChem (CID 140678541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).