1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene

C38H22S2 — CID 156624986

About 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene

1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene (PubChem CID 156624986) has the molecular formula C38H22S2 and a molecular weight of 563.86 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene
• PubChem CID: 156624986
• Molecular Formula: C38H22S2
• Molecular Weight: 563.86 g/mol
• Exact Mass: 563.25
• IUPAC Name: 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene
• SMILES: [2H]c1cc2c(sc3c([2H])c([2H])c([2H])c([2H])c32)c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4c(sc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C38H22S2/c1-3-14-29-27(12-1)36(23-20-21-26-24-10-5-7-18-33(24)39-35(26)22-23)28-13-2-4-15-30(28)37(29)32-17-9-16-31-25-11-6-8-19-34(25)40-38(31)32/h1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,17D,18D,19D,20D,21D,22D
• InChIKey: ZXXLBIMNFKOQSF-XYHDPVQASA-N
• XLogP: 12.06
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.86
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene?

The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene (CID 156624986) is 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene.

What is the SMILES notation for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene?

The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene is [2H]c1cc2c(sc3c([2H])c([2H])c([2H])c([2H])c32)c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4c(sc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

What is the InChIKey of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene?

The InChIKey is ZXXLBIMNFKOQSF-XYHDPVQASA-N. The full InChI is InChI=1S/C38H22S2/c1-3-14-29-27(12-1)36(23-20-21-26-24-10-5-7-18-33(24)39-35(26)22-23)28-13-2-4-15-30(28)37(29)32-17-9-16-31-25-11-6-8-19-34(25)40-38(31)32/h1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,17D,18D,19D,20D,21D,22D.

What are the key properties of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene?

1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene has a molecular weight of 563.86 g/mol, XLogP of 12.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 156624986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).