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

C30H18S — CID 175911585

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

2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene (PubChem CID 175911585) has the molecular formula C30H18S and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene.

Molecular Properties

• Compound Name: 2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene
• PubChem CID: 175911585
• Molecular Formula: C30H18S
• Molecular Weight: 421.61 g/mol
• Exact Mass: 421.18
• IUPAC Name: 2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c(-c3ccc4sc5ccccc5c4c3)c([2H])c([2H])c21
• InChI: InChI=1S/C30H18S/c1-2-9-23-21(7-1)22-8-3-4-10-24(22)27-17-19(13-15-25(23)27)20-14-16-30-28(18-20)26-11-5-6-12-29(26)31-30/h1-18H/i1D,2D,3D,4D,7D,8D,9D,10D,13D,15D,17D
• InChIKey: RKKMJGRISKLVJJ-WGCOSVKLSA-N
• XLogP: 9.18
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.61
LogP ≤ 5	9.18
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 2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene?

The IUPAC name of 2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene (CID 175911585) is 2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene.

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

The canonical SMILES for 2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c(-c3ccc4sc5ccccc5c4c3)c([2H])c([2H])c21.

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

The InChIKey is RKKMJGRISKLVJJ-WGCOSVKLSA-N. The full InChI is InChI=1S/C30H18S/c1-2-9-23-21(7-1)22-8-3-4-10-24(22)27-17-19(13-15-25(23)27)20-14-16-30-28(18-20)26-11-5-6-12-29(26)31-30/h1-18H/i1D,2D,3D,4D,7D,8D,9D,10D,13D,15D,17D.

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

2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene has a molecular weight of 421.61 g/mol, XLogP of 9.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene is sourced from PubChem (CID 175911585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).