3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium

C26H22IrN3- — CID 140929835

IUPAC3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium
SMILESCC(C)(C)c1cc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)ncn1.[Ir]
InChIInChI=1S/C26H22N3.Ir/c1-26(2,3)25-16-22(27-17-28-25)18-13-14-24-21(15-18)20-11-7-8-12-23(20)29(24)19-9-5-4-6-10-19;/h4-12,14-17H,1-3H3;/q-1;
InChIKeyLROTUKZHPMSZEE-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.34
Rot. Bonds2

About 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium

3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium (PubChem CID 140929835) has the molecular formula C26H22IrN3- and a molecular weight of 568.70 g/mol. Its IUPAC name is 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium.

Molecular Properties

Compound Name3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium
PubChem CID140929835
Molecular FormulaC26H22IrN3-
Molecular Weight568.70 g/mol
Exact Mass569.14
IUPAC Name3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium
SMILESCC(C)(C)c1cc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)ncn1.[Ir]
InChIInChI=1S/C26H22N3.Ir/c1-26(2,3)25-16-22(27-17-28-25)18-13-14-24-21(15-18)20-11-7-8-12-23(20)29(24)19-9-5-4-6-10-19;/h4-12,14-17H,1-3H3;/q-1;
InChIKeyLROTUKZHPMSZEE-UHFFFAOYSA-N
XLogP6.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.34
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

iridium;9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 59171953
9-phenyl-3-[3-[3-[6-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 122627424
2-methyl-9-phenylcarbazole
CID 59552741
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303
3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)
CID 153295062
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
3-(2-tert-butylphenyl)-9-phenylcarbazole
CID 165169210
4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol
CID 158371042
sodium 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]-9-phenyl-2H-carbazol-2-ide
CID 167399574
11-[2-[3,5-bis[5-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]-5-phenylindolo[3,2-b]carbazole
CID 153482869
2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449
3-[5-(5,11-diphenylindolo[3,2-b]carbazol-3-yl)thiophen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole
CID 177093517

Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium?
The IUPAC name of 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium (CID 140929835) is 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium.
What is the SMILES notation for 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium?
The canonical SMILES for 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium is CC(C)(C)c1cc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)ncn1.[Ir].
What is the InChIKey of 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium?
The InChIKey is LROTUKZHPMSZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N3.Ir/c1-26(2,3)25-16-22(27-17-28-25)18-13-14-24-21(15-18)20-11-7-8-12-23(20)29(24)19-9-5-4-6-10-19;/h4-12,14-17H,1-3H3;/q-1;.
What are the key properties of 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium?
3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium has a molecular weight of 568.70 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium is sourced from PubChem (CID 140929835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).