N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide

C55H60BN9Pt — CID 155650467

About N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide

N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide (PubChem CID 155650467) has the molecular formula C55H60BN9Pt and a molecular weight of 1059.07 g/mol. Its IUPAC name is N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide.

Molecular Properties

• Compound Name: N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide
• PubChem CID: 155650467
• Molecular Formula: C55H60BN9Pt
• Molecular Weight: 1059.07 g/mol
• Exact Mass: 1058.51
• IUPAC Name: N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide
• SMILES: Cc1cc(C)c(B2c3ccccc3[N-]c3ccccc32)c(C)c1.[2H]C([2H])([2H])N([CH-]Nc1[c-]c(N2[CH-]N(C([2H])([2H])[2H])c3nccnc32)cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1)c1nccnc1C.[Pt+4]
• InChI: InChI=1S/C34H41N8.C21H19BN.Pt/c1-21(2)25-16-29(22(3)4)31(30(17-25)23(5)6)26-14-27(39-19-40(8)32-24(7)35-10-11-36-32)18-28(15-26)42-20-41(9)33-34(42)38-13-12-37-33;1-14-12-15(2)21(16(3)13-14)22-17-8-4-6-10-19(17)23-20-11-7-5-9-18(20)22;/h10-17,19-23,39H,1-9H3;4-13H,1-3H3;/q-3;-1;+4/i8D3,9D3
• InChIKey: HPQSZECGCFBTAY-CQJUQELISA-N
• XLogP: 11.56
• TPSA: 87.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.07
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide?

The IUPAC name of N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide (CID 155650467) is N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide.

What is the SMILES notation for N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide?

The canonical SMILES for N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide is Cc1cc(C)c(B2c3ccccc3[N-]c3ccccc32)c(C)c1.[2H]C([2H])([2H])N([CH-]Nc1[c-]c(N2[CH-]N(C([2H])([2H])[2H])c3nccnc32)cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1)c1nccnc1C.[Pt+4].

What is the InChIKey of N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide?

The InChIKey is HPQSZECGCFBTAY-CQJUQELISA-N. The full InChI is InChI=1S/C34H41N8.C21H19BN.Pt/c1-21(2)25-16-29(22(3)4)31(30(17-25)23(5)6)26-14-27(39-19-40(8)32-24(7)35-10-11-36-32)18-28(15-26)42-20-41(9)33-34(42)38-13-12-37-33;1-14-12-15(2)21(16(3)13-14)22-17-8-4-6-10-19(17)23-20-11-7-5-9-18(20)22;/h10-17,19-23,39H,1-9H3;4-13H,1-3H3;/q-3;-1;+4/i8D3,9D3;;.

What are the key properties of N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide?

N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide has a molecular weight of 1059.07 g/mol, XLogP of 11.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-methylpyrazin-2-yl)-N'-(trideuteriomethyl)-N-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]methanediamine;platinum(4+);10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-5-ide is sourced from PubChem (CID 155650467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).