3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium

C18H9F2IrN4- — CID 140786199

IUPAC3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
SMILESFc1nc(F)nc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)n1.[Ir]
InChIInChI=1S/C18H9F2N4.Ir/c19-17-22-16(23-18(20)24-17)13-7-3-6-12(8-13)15-9-11-4-1-2-5-14(11)10-21-15;/h1-5,7-10H;/q-1;
InChIKeyKEDMDHVCRGJABV-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.83
Rot. Bonds2

About 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium

3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140786199) has the molecular formula C18H9F2IrN4- and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID140786199
Molecular FormulaC18H9F2IrN4-
Molecular Weight511.51 g/mol
Exact Mass512.04
IUPAC Name3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
SMILESFc1nc(F)nc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)n1.[Ir]
InChIInChI=1S/C18H9F2N4.Ir/c19-17-22-16(23-18(20)24-17)13-7-3-6-12(8-13)15-9-11-4-1-2-5-14(11)10-21-15;/h1-5,7-10H;/q-1;
InChIKeyKEDMDHVCRGJABV-UHFFFAOYSA-N
XLogP3.83
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786479
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786291
3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786374
iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline
CID 140786386
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane
CID 144987688
iridium(3+);2-methanidyloxypropane;3-phenylisoquinoline
CID 155610283
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
CID 140756488
CID 140756488
2-[3-(3,5-difluorophenyl)benzene-6-id-1-yl]pyridine;iridium
CID 58658159
iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine
CID 153429636
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium (CID 140786199) is 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium is Fc1nc(F)nc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)n1.[Ir].
What is the InChIKey of 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is KEDMDHVCRGJABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F2N4.Ir/c19-17-22-16(23-18(20)24-17)13-7-3-6-12(8-13)15-9-11-4-1-2-5-14(11)10-21-15;/h1-5,7-10H;/q-1;.
What are the key properties of 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium?
3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 511.51 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140786199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).