CID 176624390

C62H57IrN3O2-2 — CID 176624390

About CID 176624390

CID 176624390 (PubChem CID 176624390) has the molecular formula C62H57IrN3O2-2 and a molecular weight of 1068.37 g/mol.

Molecular Properties

• Compound Name: CID 176624390
• PubChem CID: 176624390
• Molecular Formula: C62H57IrN3O2-2
• Molecular Weight: 1068.37 g/mol
• Exact Mass: 1068.41
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c3ccc3oc4ccccc4c32)nc2ccc(C(C)(C)C)cc21.[Ir]
• InChI: InChI=1S/C47H41N2O2.C15H16N.Ir/c1-27(2)36-24-30(29-14-9-8-10-15-29)25-37(28(3)4)43(36)49-39-26-31(47(5,6)7)20-22-38(39)48-46(49)35-18-13-17-32-33-21-23-41-42(45(33)51-44(32)35)34-16-11-12-19-40(34)50-41;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-17,19-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: NIVOBBBDZQYXFV-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.37
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 176624390?

The IUPAC name of CID 176624390 (CID 176624390) is not available.

What is the SMILES notation for CID 176624390?

The canonical SMILES for CID 176624390 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c3ccc3oc4ccccc4c32)nc2ccc(C(C)(C)C)cc21.[Ir].

What is the InChIKey of CID 176624390?

The InChIKey is NIVOBBBDZQYXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N2O2.C15H16N.Ir/c1-27(2)36-24-30(29-14-9-8-10-15-29)25-37(28(3)4)43(36)49-39-26-31(47(5,6)7)20-22-38(39)48-46(49)35-18-13-17-32-33-21-23-41-42(45(33)51-44(32)35)34-16-11-12-19-40(34)50-41;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-17,19-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of CID 176624390?

CID 176624390 has a molecular weight of 1068.37 g/mol, XLogP of 17.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176624390 is sourced from PubChem (CID 176624390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).