5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium

C19H18IrN3- — CID 58261681

IUPAC5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
SMILESCC(C)(C)c1cnc(-c2ccc(-c3[c-]cccc3)nc2)nc1.[Ir]
InChIInChI=1S/C19H18N3.Ir/c1-19(2,3)16-12-21-18(22-13-16)15-9-10-17(20-11-15)14-7-5-4-6-8-14;/h4-7,9-13H,1-3H3;/q-1;
InChIKeyRPGQIGGMHJQZGI-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.30
Rot. Bonds2

About 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium

5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium (PubChem CID 58261681) has the molecular formula C19H18IrN3- and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium.

Molecular Properties

Compound Name5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
PubChem CID58261681
Molecular FormulaC19H18IrN3-
Molecular Weight480.59 g/mol
Exact Mass481.11
IUPAC Name5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
SMILESCC(C)(C)c1cnc(-c2ccc(-c3[c-]cccc3)nc2)nc1.[Ir]
InChIInChI=1S/C19H18N3.Ir/c1-19(2,3)16-12-21-18(22-13-16)15-9-10-17(20-11-15)14-7-5-4-6-8-14;/h4-7,9-13H,1-3H3;/q-1;
InChIKeyRPGQIGGMHJQZGI-UHFFFAOYSA-N
XLogP4.30
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58280757
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
CID 158250708
CID 158250708
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156336
1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)
CID 59156291
4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine
CID 170523980
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium?
The IUPAC name of 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium (CID 58261681) is 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium.
What is the SMILES notation for 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium?
The canonical SMILES for 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium is CC(C)(C)c1cnc(-c2ccc(-c3[c-]cccc3)nc2)nc1.[Ir].
What is the InChIKey of 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium?
The InChIKey is RPGQIGGMHJQZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3.Ir/c1-19(2,3)16-12-21-18(22-13-16)15-9-10-17(20-11-15)14-7-5-4-6-8-14;/h4-7,9-13H,1-3H3;/q-1;.
What are the key properties of 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium?
5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium has a molecular weight of 480.59 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium is sourced from PubChem (CID 58261681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).