N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium

C29H30IrN5- — CID 140826638

About N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium

N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium (PubChem CID 140826638) has the molecular formula C29H30IrN5- and a molecular weight of 640.81 g/mol. Its IUPAC name is N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium.

Molecular Properties

• Compound Name: N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium
• PubChem CID: 140826638
• Molecular Formula: C29H30IrN5-
• Molecular Weight: 640.81 g/mol
• Exact Mass: 641.21
• IUPAC Name: N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium
• SMILES: CN(C)c1nc(-c2ccccc2)nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)CC4(C)C)nc2)n1.[Ir]
• InChI: InChI=1S/C29H30N5.Ir/c1-28(2)18-29(3,4)23-16-20(12-14-22(23)28)24-15-13-21(17-30-24)26-31-25(19-10-8-7-9-11-19)32-27(33-26)34(5)6;/h7-11,13-17H,18H2,1-6H3;/q-1
• InChIKey: VDTCOBLZRWJCMT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 54.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium?

The IUPAC name of N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium (CID 140826638) is N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium.

What is the SMILES notation for N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium?

The canonical SMILES for N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium is CN(C)c1nc(-c2ccccc2)nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)CC4(C)C)nc2)n1.[Ir].

What is the InChIKey of N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium?

The InChIKey is VDTCOBLZRWJCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N5.Ir/c1-28(2)18-29(3,4)23-16-20(12-14-22(23)28)24-15-13-21(17-30-24)26-31-25(19-10-8-7-9-11-19)32-27(33-26)34(5)6;/h7-11,13-17H,18H2,1-6H3;/q-1;.

What are the key properties of N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium?

N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium has a molecular weight of 640.81 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-phenyl-6-[6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-amine;iridium is sourced from PubChem (CID 140826638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).