iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine

C29H23IrN4- — CID 168721215

IUPACiridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILES[CH2-][n+]1ccccc1-c1[c-]cc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(C)cc3)n2)cc1.[Ir]
InChIInChI=1S/C29H23N4.Ir/c1-20-7-11-23(12-8-20)27-30-28(24-13-9-21(2)10-14-24)32-29(31-27)25-17-15-22(16-18-25)26-6-4-5-19-33(26)3;/h4-15,17-19H,3H2,1-2H3;/q-1;
InChIKeyTWDFBKHZLFRKQN-UHFFFAOYSA-N
MW619.75 g/mol
LogP5.88
Rot. Bonds4

About iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine

iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (PubChem CID 168721215) has the molecular formula C29H23IrN4- and a molecular weight of 619.75 g/mol. Its IUPAC name is iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Nameiridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
PubChem CID168721215
Molecular FormulaC29H23IrN4-
Molecular Weight619.75 g/mol
Exact Mass620.16
IUPAC Nameiridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILES[CH2-][n+]1ccccc1-c1[c-]cc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(C)cc3)n2)cc1.[Ir]
InChIInChI=1S/C29H23N4.Ir/c1-20-7-11-23(12-8-20)27-30-28(24-13-9-21(2)10-14-24)32-29(31-27)25-17-15-22(16-18-25)26-6-4-5-19-33(26)3;/h4-15,17-19H,3H2,1-2H3;/q-1;
InChIKeyTWDFBKHZLFRKQN-UHFFFAOYSA-N
XLogP5.88
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The IUPAC name of iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (CID 168721215) is iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.
What is the SMILES notation for iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The canonical SMILES for iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is [CH2-][n+]1ccccc1-c1[c-]cc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(C)cc3)n2)cc1.[Ir].
What is the InChIKey of iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The InChIKey is TWDFBKHZLFRKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N4.Ir/c1-20-7-11-23(12-8-20)27-30-28(24-13-9-21(2)10-14-24)32-29(31-27)25-17-15-22(16-18-25)26-6-4-5-19-33(26)3;/h4-15,17-19H,3H2,1-2H3;/q-1;.
What are the key properties of iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine has a molecular weight of 619.75 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[4-(1-methanidylpyridin-1-ium-2-yl)benzene-5-id-1-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168721215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).