1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene

C31H20S — CID 167632401

About 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene

1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene (PubChem CID 167632401) has the molecular formula C31H20S and a molecular weight of 441.67 g/mol. Its IUPAC name is 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene.

Molecular Properties

• Compound Name: 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene
• PubChem CID: 167632401
• Molecular Formula: C31H20S
• Molecular Weight: 441.67 g/mol
• Exact Mass: 441.24
• IUPAC Name: 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c(-c4c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c([2H])c(C)c32)c1[2H]
• InChI: InChI=1S/C31H20S/c1-19-14-16-21(31-30(19)27-12-6-7-13-29(27)32-31)20-15-17-26-24-10-3-2-8-22(24)23-9-4-5-11-25(23)28(26)18-20/h2-18H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D
• InChIKey: PXUQXSKAMDAQPG-FBCOPPILSA-N
• XLogP: 9.49
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.67
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene?

The IUPAC name of 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene (CID 167632401) is 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene.

What is the SMILES notation for 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene?

The canonical SMILES for 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene is [2H]c1c([2H])c([2H])c2c(sc3c(-c4c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c([2H])c(C)c32)c1[2H].

What is the InChIKey of 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene?

The InChIKey is PXUQXSKAMDAQPG-FBCOPPILSA-N. The full InChI is InChI=1S/C31H20S/c1-19-14-16-21(31-30(19)27-12-6-7-13-29(27)32-31)20-15-17-26-24-10-3-2-8-22(24)23-9-4-5-11-25(23)28(26)18-20/h2-18H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D.

What are the key properties of 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene?

1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene has a molecular weight of 441.67 g/mol, XLogP of 9.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene is sourced from PubChem (CID 167632401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).