CID 177102551

C₅₂H₆₄IrNO₃- — CID 177102551

About CID 177102551

CID 177102551 (PubChem CID 177102551) has the molecular formula C₅₂H₆₄IrNO₃- and a molecular weight of 943.30 g/mol.

Molecular Properties

• Compound Name: CID 177102551
• PubChem CID: 177102551
• Molecular Formula: C₅₂H₆₄IrNO₃-
• Molecular Weight: 943.30 g/mol
• Exact Mass: 943.45
• IUPAC Name: —
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(cc1-c1cc3c4c(nccc4c1)-c1[c-]c4ccccc4c(C(C)(C)C)c1O3)C(C)(C)CCCC2(C)C.[Ir]
• InChI: InChI=1S/C39H40NO.C13H24O2.Ir/c1-23-18-30-31(39(7,8)16-11-15-38(30,5)6)22-28(23)26-19-25-14-17-40-35-29-20-24-12-9-10-13-27(24)34(37(2,3)4)36(29)41-32(21-26)33(25)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-10,12-14,17-19,21-22H,11,15-16H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: FVBLHLXVNKYWPE-DZTQYQPZSA-N
• XLogP: 14.84
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.30
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 177102551?

The IUPAC name of CID 177102551 (CID 177102551) is not available.

What is the SMILES notation for CID 177102551?

The canonical SMILES for CID 177102551 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(cc1-c1cc3c4c(nccc4c1)-c1[c-]c4ccccc4c(C(C)(C)C)c1O3)C(C)(C)CCCC2(C)C.[Ir].

What is the InChIKey of CID 177102551?

The InChIKey is FVBLHLXVNKYWPE-DZTQYQPZSA-N. The full InChI is InChI=1S/C39H40NO.C13H24O2.Ir/c1-23-18-30-31(39(7,8)16-11-15-38(30,5)6)22-28(23)26-19-25-14-17-40-35-29-20-24-12-9-10-13-27(24)34(37(2,3)4)36(29)41-32(21-26)33(25)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-10,12-14,17-19,21-22H,11,15-16H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of CID 177102551?

CID 177102551 has a molecular weight of 943.30 g/mol, XLogP of 14.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177102551 is sourced from PubChem (CID 177102551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177102551 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.