2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine

C50H48N2Si — CID 171427220

About 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine

2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine (PubChem CID 171427220) has the molecular formula C50H48N2Si and a molecular weight of 743.27 g/mol. Its IUPAC name is 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine
• PubChem CID: 171427220
• Molecular Formula: C50H48N2Si
• Molecular Weight: 743.27 g/mol
• Exact Mass: 742.60
• IUPAC Name: 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cccc(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C5(C([2H])([2H])[2H])C([2H])([2H])[2H])c3Nc3ccccc3N)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C50H48N2Si/c1-49(2)32-33-50(3,4)45-35-37(30-31-44(45)49)43-27-17-26-42(48(43)52-47-29-15-14-28-46(47)51)36-18-16-25-41(34-36)53(38-19-8-5-9-20-38,39-21-10-6-11-22-39)40-23-12-7-13-24-40/h5-31,34-35,52H,32-33,51H2,1-4H3/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,16D,18D,19D,20D,21D,22D,23D,24D,25D,30D,31D,32D2,33D2,34D,35D
• InChIKey: LWYOHSIXNPARMS-FYWCPXOUSA-N
• XLogP: 10.07
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.27
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine?

The IUPAC name of 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine (CID 171427220) is 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine.

What is the SMILES notation for 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine?

The canonical SMILES for 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cccc(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C5(C([2H])([2H])[2H])C([2H])([2H])[2H])c3Nc3ccccc3N)c2[2H])c([2H])c1[2H].

What is the InChIKey of 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine?

The InChIKey is LWYOHSIXNPARMS-FYWCPXOUSA-N. The full InChI is InChI=1S/C50H48N2Si/c1-49(2)32-33-50(3,4)45-35-37(30-31-44(45)49)43-27-17-26-42(48(43)52-47-29-15-14-28-46(47)51)36-18-16-25-41(34-36)53(38-19-8-5-9-20-38,39-21-10-6-11-22-39)40-23-12-7-13-24-40/h5-31,34-35,52H,32-33,51H2,1-4H3/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,16D,18D,19D,20D,21D,22D,23D,24D,25D,30D,31D,32D2,33D2,34D,35D.

What are the key properties of 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine?

2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine has a molecular weight of 743.27 g/mol, XLogP of 10.07, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 171427220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).