CID 58621350

C41H34IrN3 — CID 58621350

IUPAC—
SMILESCC1(C)c2[c-]c(ccc2)-c2cccc(n2)C(CCCCc2[c-]cccc2)(c2ccccn2)c2cccc(n2)-c2[c-]c1ccc2.[Ir+3]
InChIInChI=1S/C41H34N3.Ir/c1-40(2)33-19-10-17-31(28-33)35-21-12-24-38(43-35)41(37-23-7-9-27-42-37,26-8-6-16-30-14-4-3-5-15-30)39-25-13-22-36(44-39)32-18-11-20-34(40)29-32;/h3-5,7,9-14,17-25,27H,6,8,16,26H2,1-2H3;/q-3;+3
InChIKeyIXHXZJJVMKAWET-UHFFFAOYSA-N
MW760.96 g/mol
LogP8.99
Rot. Bonds6

About CID 58621350

CID 58621350 (PubChem CID 58621350) has the molecular formula C41H34IrN3 and a molecular weight of 760.96 g/mol.

Molecular Properties

Compound NameCID 58621350
PubChem CID58621350
Molecular FormulaC41H34IrN3
Molecular Weight760.96 g/mol
Exact Mass761.24
IUPAC Name—
SMILESCC1(C)c2[c-]c(ccc2)-c2cccc(n2)C(CCCCc2[c-]cccc2)(c2ccccn2)c2cccc(n2)-c2[c-]c1ccc2.[Ir+3]
InChIInChI=1S/C41H34N3.Ir/c1-40(2)33-19-10-17-31(28-33)35-21-12-24-38(43-35)41(37-23-7-9-27-42-37,26-8-6-16-30-14-4-3-5-15-30)39-25-13-22-36(44-39)32-18-11-20-34(40)29-32;/h3-5,7,9-14,17-25,27H,6,8,16,26H2,1-2H3;/q-3;+3
InChIKeyIXHXZJJVMKAWET-UHFFFAOYSA-N
XLogP8.99
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.96
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58621350?
The IUPAC name of CID 58621350 (CID 58621350) is not available.
What is the SMILES notation for CID 58621350?
The canonical SMILES for CID 58621350 is CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C(CCCCc2[c-]cccc2)(c2ccccn2)c2cccc(n2)-c2[c-]c1ccc2.[Ir+3].
What is the InChIKey of CID 58621350?
The InChIKey is IXHXZJJVMKAWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N3.Ir/c1-40(2)33-19-10-17-31(28-33)35-21-12-24-38(43-35)41(37-23-7-9-27-42-37,26-8-6-16-30-14-4-3-5-15-30)39-25-13-22-36(44-39)32-18-11-20-34(40)29-32;/h3-5,7,9-14,17-25,27H,6,8,16,26H2,1-2H3;/q-3;+3.
What are the key properties of CID 58621350?
CID 58621350 has a molecular weight of 760.96 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621350 is sourced from PubChem (CID 58621350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).