4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium

C25H21ClIrN3- — CID 58280757

IUPAC4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4[c-]cccc4)nc3)nc(Cl)n2)cc1.[Ir]
InChIInChI=1S/C25H21ClN3.Ir/c1-25(2,3)20-12-9-18(10-13-20)22-15-23(29-24(26)28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;/h4-7,9-16H,1-3H3;/q-1;
InChIKeyKSNLJMMYAGMNLC-UHFFFAOYSA-N
MW591.13 g/mol
LogP6.62
Rot. Bonds3

About 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium

4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium (PubChem CID 58280757) has the molecular formula C25H21ClIrN3- and a molecular weight of 591.13 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
PubChem CID58280757
Molecular FormulaC25H21ClIrN3-
Molecular Weight591.13 g/mol
Exact Mass591.11
IUPAC Name4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4[c-]cccc4)nc3)nc(Cl)n2)cc1.[Ir]
InChIInChI=1S/C25H21ClN3.Ir/c1-25(2,3)20-12-9-18(10-13-20)22-15-23(29-24(26)28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;/h4-7,9-16H,1-3H3;/q-1;
InChIKeyKSNLJMMYAGMNLC-UHFFFAOYSA-N
XLogP6.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 56.62
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

5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58261681
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
CID 158250708
CID 158250708
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
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
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine
CID 157463631
2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium
CID 153452535
CID 161384544
CID 161384544

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium?
The IUPAC name of 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium (CID 58280757) is 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium is CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4[c-]cccc4)nc3)nc(Cl)n2)cc1.[Ir].
What is the InChIKey of 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium?
The InChIKey is KSNLJMMYAGMNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN3.Ir/c1-25(2,3)20-12-9-18(10-13-20)22-15-23(29-24(26)28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;/h4-7,9-16H,1-3H3;/q-1;.
What are the key properties of 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium?
4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium has a molecular weight of 591.13 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium is sourced from PubChem (CID 58280757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).