CID 177264306

C62H49BFIrN3O2-2 — CID 177264306

About CID 177264306

CID 177264306 (PubChem CID 177264306) has the molecular formula C62H49BFIrN3O2-2 and a molecular weight of 1090.12 g/mol.

Molecular Properties

• Compound Name: CID 177264306
• PubChem CID: 177264306
• Molecular Formula: C62H49BFIrN3O2-2
• Molecular Weight: 1090.12 g/mol
• Exact Mass: 1090.35
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3c1c(cc1cc(-c4cccc5nc6c7[c-]cccc7c7ccccc7n6c45)ccc31)O2.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
• InChI: InChI=1S/C49H38BN2O2.C13H11FN.Ir/c1-48(2,3)30-19-22-41-37(26-30)50-38-27-31(49(4,5)6)20-23-42(38)54-46-33-21-18-28(24-29(33)25-43(53-41)44(46)50)32-15-11-16-39-45(32)52-40-17-10-9-13-35(40)34-12-7-8-14-36(34)47(52)51-39;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h7-13,15-27H,1-6H3;3,5-8H,1-2H3;/q2*-1
• InChIKey: OLLSEUICNCPVOD-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 48.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.12
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 177264306?

The IUPAC name of CID 177264306 (CID 177264306) is not available.

What is the SMILES notation for CID 177264306?

The canonical SMILES for CID 177264306 is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3c1c(cc1cc(-c4cccc5nc6c7[c-]cccc7c7ccccc7n6c45)ccc31)O2.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir].

What is the InChIKey of CID 177264306?

The InChIKey is OLLSEUICNCPVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38BN2O2.C13H11FN.Ir/c1-48(2,3)30-19-22-41-37(26-30)50-38-27-31(49(4,5)6)20-23-42(38)54-46-33-21-18-28(24-29(33)25-43(53-41)44(46)50)32-15-11-16-39-45(32)52-40-17-10-9-13-35(40)34-12-7-8-14-36(34)47(52)51-39;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h7-13,15-27H,1-6H3;3,5-8H,1-2H3;/q2*-1;.

What are the key properties of CID 177264306?

CID 177264306 has a molecular weight of 1090.12 g/mol, XLogP of 14.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177264306 is sourced from PubChem (CID 177264306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).