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

C42H27IrN4- — CID 140786226

IUPAC1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
SMILES[Ir].[c-]1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-c3ccccc3)n2)cc1-c1nccc2ccccc12
InChIInChI=1S/C42H27N4.Ir/c1-3-14-29(15-4-1)34-21-9-11-24-37(34)41-44-40(45-42(46-41)38-25-12-10-22-35(38)30-16-5-2-6-17-30)33-20-13-19-32(28-33)39-36-23-8-7-18-31(36)26-27-43-39;/h1-18,20-28H;/q-1;
InChIKeyPFHHHOIQNNHLDA-UHFFFAOYSA-N
MW779.92 g/mol
LogP10.22
Rot. Bonds6

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

1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140786226) has the molecular formula C42H27IrN4- and a molecular weight of 779.92 g/mol. Its IUPAC name is 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID140786226
Molecular FormulaC42H27IrN4-
Molecular Weight779.92 g/mol
Exact Mass780.19
IUPAC Name1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
SMILES[Ir].[c-]1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-c3ccccc3)n2)cc1-c1nccc2ccccc12
InChIInChI=1S/C42H27N4.Ir/c1-3-14-29(15-4-1)34-21-9-11-24-37(34)41-44-40(45-42(46-41)38-25-12-10-22-35(38)30-16-5-2-6-17-30)33-20-13-19-32(28-33)39-36-23-8-7-18-31(36)26-27-43-39;/h1-18,20-28H;/q-1;
InChIKeyPFHHHOIQNNHLDA-UHFFFAOYSA-N
XLogP10.22
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.92
LogP ≤ 510.22
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (CID 140786226) is 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is [Ir].[c-]1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-c3ccccc3)n2)cc1-c1nccc2ccccc12.
What is the InChIKey of 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is PFHHHOIQNNHLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N4.Ir/c1-3-14-29(15-4-1)34-21-9-11-24-37(34)41-44-40(45-42(46-41)38-25-12-10-22-35(38)30-16-5-2-6-17-30)33-20-13-19-32(28-33)39-36-23-8-7-18-31(36)26-27-43-39;/h1-18,20-28H;/q-1;.
What are the key properties of 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 779.92 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140786226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).