4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)

C40H57IrN4S — CID 140720771

About 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)

4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) (PubChem CID 140720771) has the molecular formula C40H57IrN4S and a molecular weight of 818.21 g/mol. Its IUPAC name is 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+).

Molecular Properties

• Compound Name: 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)
• PubChem CID: 140720771
• Molecular Formula: C40H57IrN4S
• Molecular Weight: 818.21 g/mol
• Exact Mass: 818.39
• IUPAC Name: 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)
• SMILES: CC(C)(C)c1c[c-]c(-c2nccc3sc(-c4ccc(C(C)(C)C)cc4)cc23)cc1.CC(C)[N-]C([N-]C(C)C)N(C(C)C)C(C)C.[Ir+3]
• InChI: InChI=1S/C27H28NS.C13H29N3.Ir/c1-26(2,3)20-11-7-18(8-12-20)24-17-22-23(29-24)15-16-28-25(22)19-9-13-21(14-10-19)27(4,5)6;1-9(2)14-13(15-10(3)4)16(11(5)6)12(7)8;/h7-9,11-17H,1-6H3;9-13H,1-8H3;/q-1;-2;+3
• InChIKey: SISIUTWXLZKEPL-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 44.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.21
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)?

The IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) (CID 140720771) is 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)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-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)?

The canonical SMILES for 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) is CC(C)(C)c1c[c-]c(-c2nccc3sc(-c4ccc(C(C)(C)C)cc4)cc23)cc1.CC(C)[N-]C([N-]C(C)C)N(C(C)C)C(C)C.[Ir+3].

What is the InChIKey of 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)?

The InChIKey is SISIUTWXLZKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NS.C13H29N3.Ir/c1-26(2,3)20-11-7-18(8-12-20)24-17-22-23(29-24)15-16-28-25(22)19-9-13-21(14-10-19)27(4,5)6;1-9(2)14-13(15-10(3)4)16(11(5)6)12(7)8;/h7-9,11-17H,1-6H3;9-13H,1-8H3;/q-1;-2;+3.

What are the key properties of 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)?

4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) has a molecular weight of 818.21 g/mol, XLogP of 11.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+) is sourced from PubChem (CID 140720771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).