4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane

C34H29BO2S — CID 171731247

About 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane (PubChem CID 171731247) has the molecular formula C34H29BO2S and a molecular weight of 529.59 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 171731247
• Molecular Formula: C34H29BO2S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.30
• IUPAC Name: 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane
• SMILES: [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c([2H])c(-c2c([2H])c([2H])c3c([2H])c(-c4c([2H])c([2H])c([2H])c5sc6c([2H])c([2H])c([2H])c([2H])c6c45)c([2H])c([2H])c3c2[2H])c1[2H]
• InChI: InChI=1S/C34H29BO2S/c1-33(2)34(3,4)37-35(36-33)27-10-7-9-22(21-27)23-15-16-25-20-26(18-17-24(25)19-23)28-12-8-14-31-32(28)29-11-5-6-13-30(29)38-31/h5-21H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: HQPXJWWGRRGLNH-VUJUJFDDSA-N
• XLogP: 8.84
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane (CID 171731247) is 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane is [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c([2H])c(-c2c([2H])c([2H])c3c([2H])c(-c4c([2H])c([2H])c([2H])c5sc6c([2H])c([2H])c([2H])c([2H])c6c45)c([2H])c([2H])c3c2[2H])c1[2H].

What is the InChIKey of 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is HQPXJWWGRRGLNH-VUJUJFDDSA-N. The full InChI is InChI=1S/C34H29BO2S/c1-33(2)34(3,4)37-35(36-33)27-10-7-9-22(21-27)23-15-16-25-20-26(18-17-24(25)19-23)28-12-8-14-31-32(28)29-11-5-6-13-30(29)38-31/h5-21H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 529.59 g/mol, XLogP of 8.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)naphthalen-2-yl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 171731247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).