4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))

C112H72Cl2Ir2N6 — CID 169036258

About 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))

4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 169036258) has the molecular formula C112H72Cl2Ir2N6 and a molecular weight of 1969.26 g/mol. Its IUPAC name is 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 169036258
• Molecular Formula: C112H72Cl2Ir2N6
• Molecular Weight: 1969.26 g/mol
• Exact Mass: 1968.52
• IUPAC Name: 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccc(C([2H])([2H])[2H])cn5)cc4)cc(-c4cc(Cl)ccc4-c4c[c-]c(-c5cc(-c6[c-]cc(-c7ccc(Cl)cc7-c7cc(-c8ccccc8-c8c[c-]c(-c9ccc(C([2H])([2H])[2H])cn9)cc8)cc(-c8ccccc8-c8c[c-]c(-c9ccc(C([2H])([2H])[2H])cn9)cc8)c7)cc6)ncn5)cc4)c3)cc2)nc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C112H72Cl2N6.2Ir/c1-71-21-53-107(115-66-71)81-37-25-75(26-38-81)95-13-5-9-17-99(95)87-57-88(100-18-10-6-14-96(100)76-27-39-82(40-28-76)108-54-22-72(2)67-116-108)60-91(59-87)105-63-93(113)49-51-103(105)79-33-45-85(46-34-79)111-65-112(120-70-119-111)86-47-35-80(36-48-86)104-52-50-94(114)64-106(104)92-61-89(101-19-11-7-15-97(101)77-29-41-83(42-30-77)109-55-23-73(3)68-117-109)58-90(62-92)102-20-12-8-16-98(102)78-31-43-84(44-32-78)110-56-24-74(4)69-118-110;;/h5-37,39,41,43,45,47,49-70H,1-4H3;;/q-6;2*+3/i1D3,2D3,3D3,4D3
• InChIKey: IDNVGVDFKLWCEE-BHITWGRESA-N
• XLogP: 29.40
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1969.26
LogP ≤ 5	29.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (CID 169036258) is 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

What is the SMILES notation for 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The canonical SMILES for 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccc(C([2H])([2H])[2H])cn5)cc4)cc(-c4cc(Cl)ccc4-c4c[c-]c(-c5cc(-c6[c-]cc(-c7ccc(Cl)cc7-c7cc(-c8ccccc8-c8c[c-]c(-c9ccc(C([2H])([2H])[2H])cn9)cc8)cc(-c8ccccc8-c8c[c-]c(-c9ccc(C([2H])([2H])[2H])cn9)cc8)c7)cc6)ncn5)cc4)c3)cc2)nc1.[Ir+3].[Ir+3].

What is the InChIKey of 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The InChIKey is IDNVGVDFKLWCEE-BHITWGRESA-N. The full InChI is InChI=1S/C112H72Cl2N6.2Ir/c1-71-21-53-107(115-66-71)81-37-25-75(26-38-81)95-13-5-9-17-99(95)87-57-88(100-18-10-6-14-96(100)76-27-39-82(40-28-76)108-54-22-72(2)67-116-108)60-91(59-87)105-63-93(113)49-51-103(105)79-33-45-85(46-34-79)111-65-112(120-70-119-111)86-47-35-80(36-48-86)104-52-50-94(114)64-106(104)92-61-89(101-19-11-7-15-97(101)77-29-41-83(42-30-77)109-55-23-73(3)68-117-109)58-90(62-92)102-20-12-8-16-98(102)78-31-43-84(44-32-78)110-56-24-74(4)69-118-110;;/h5-37,39,41,43,45,47,49-70H,1-4H3;;/q-6;2*+3/i1D3,2D3,3D3,4D3;;.

What are the key properties of 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 1969.26 g/mol, XLogP of 29.40, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 169036258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).