[5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol

C41H37ClN6O — CID 59738372

About [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol

[5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol (PubChem CID 59738372) has the molecular formula C41H37ClN6O and a molecular weight of 674.30 g/mol. Its IUPAC name is [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol.

Molecular Properties

• Compound Name: [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol
• PubChem CID: 59738372
• Molecular Formula: C41H37ClN6O
• Molecular Weight: 674.30 g/mol
• Exact Mass: 673.33
• IUPAC Name: [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol
• SMILES: [2H]C(O)c1c(Cl)nc(C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3/i1D3,2D2,3D2,23D,29D
• InChIKey: QQPGGBNMTNDKEY-LSJOUSAGSA-N
• XLogP: 8.58
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.30
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol?

The IUPAC name of [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol (CID 59738372) is [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol.

What is the SMILES notation for [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol?

The canonical SMILES for [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol is [2H]C(O)c1c(Cl)nc(C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol?

The InChIKey is QQPGGBNMTNDKEY-LSJOUSAGSA-N. The full InChI is InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3/i1D3,2D2,3D2,23D,29D.

What are the key properties of [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol?

[5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol has a molecular weight of 674.30 g/mol, XLogP of 8.58, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-(1,2,2,3,3,4,4,4-octadeuteriobutyl)-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-deuteriomethanol is sourced from PubChem (CID 59738372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).