CID 59621830

C49H55IrN3-2 — CID 59621830

IUPAC—
SMILESCCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.[Ir].[c-]1ccccc1-c1cc2c3c(cc[c-]c3n1)-c1ccccc1-2
InChIInChI=1S/C28H44N2.C21H11N.Ir/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;/h19-24H,3-18H2,1-2H3;1-7,9-11,13H;/q;-2;
InChIKeyLDHODALUVJPIOX-UHFFFAOYSA-N
MW878.22 g/mol
LogP13.88
Rot. Bonds18

About CID 59621830

CID 59621830 (PubChem CID 59621830) has the molecular formula C49H55IrN3-2 and a molecular weight of 878.22 g/mol.

Molecular Properties

Compound NameCID 59621830
PubChem CID59621830
Molecular FormulaC49H55IrN3-2
Molecular Weight878.22 g/mol
Exact Mass878.40
IUPAC Name—
SMILESCCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.[Ir].[c-]1ccccc1-c1cc2c3c(cc[c-]c3n1)-c1ccccc1-2
InChIInChI=1S/C28H44N2.C21H11N.Ir/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;/h19-24H,3-18H2,1-2H3;1-7,9-11,13H;/q;-2;
InChIKeyLDHODALUVJPIOX-UHFFFAOYSA-N
XLogP13.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.22
LogP ≤ 513.88
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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Related Compounds

iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59622146
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
CID 59622029
CID 59622029
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
2-(4-hexadecyl-2-pyridinyl)-4-methylpyridine
CID 12820693
2-dibenzofuran-4-yl-4-octylpyridine
CID 171576908
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766

Frequently Asked Questions

What is the IUPAC name of CID 59621830?
The IUPAC name of CID 59621830 (CID 59621830) is not available.
What is the SMILES notation for CID 59621830?
The canonical SMILES for CID 59621830 is CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.[Ir].[c-]1ccccc1-c1cc2c3c(cc[c-]c3n1)-c1ccccc1-2.
What is the InChIKey of CID 59621830?
The InChIKey is LDHODALUVJPIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2.C21H11N.Ir/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;/h19-24H,3-18H2,1-2H3;1-7,9-11,13H;/q;-2;.
What are the key properties of CID 59621830?
CID 59621830 has a molecular weight of 878.22 g/mol, XLogP of 13.88, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59621830 is sourced from PubChem (CID 59621830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).