2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene

C76H44S2Se — CID 159766777

About 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene

2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene (PubChem CID 159766777) has the molecular formula C76H44S2Se and a molecular weight of 1100.28 g/mol. Its IUPAC name is 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene
• PubChem CID: 159766777
• Molecular Formula: C76H44S2Se
• Molecular Weight: 1100.28 g/mol
• Exact Mass: 1100.20
• IUPAC Name: 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene
• SMILES: c1ccc(-c2ccc3sc4ccc(-c5c6ccccc6c(-c6cccc7c6[se]c6cccc(-c8c9ccccc9c(-c9ccc%10sc%11ccc(-c%12ccccc%12)cc%11c%10c9)c9ccccc89)c67)c6ccccc56)cc4c3c2)cc1
• InChI: InChI=1S/C76H44S2Se/c1-3-17-45(18-4-1)47-33-37-66-62(41-47)64-43-49(35-39-68(64)77-66)71-51-21-7-11-25-55(51)73(56-26-12-8-22-52(56)71)59-29-16-32-70-75(59)61-31-15-30-60(76(61)79-70)74-57-27-13-9-23-53(57)72(54-24-10-14-28-58(54)74)50-36-40-69-65(44-50)63-42-48(34-38-67(63)78-69)46-19-5-2-6-20-46/h1-44H
• InChIKey: JRPUSOXTRMDQFQ-UHFFFAOYSA-N
• XLogP: 22.40
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.28
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene?

The IUPAC name of 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene (CID 159766777) is 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene.

What is the SMILES notation for 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene?

The canonical SMILES for 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene is c1ccc(-c2ccc3sc4ccc(-c5c6ccccc6c(-c6cccc7c6[se]c6cccc(-c8c9ccccc9c(-c9ccc%10sc%11ccc(-c%12ccccc%12)cc%11c%10c9)c9ccccc89)c67)c6ccccc56)cc4c3c2)cc1.

What is the InChIKey of 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene?

The InChIKey is JRPUSOXTRMDQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H44S2Se/c1-3-17-45(18-4-1)47-33-37-66-62(41-47)64-43-49(35-39-68(64)77-66)71-51-21-7-11-25-55(51)73(56-26-12-8-22-52(56)71)59-29-16-32-70-75(59)61-31-15-30-60(76(61)79-70)74-57-27-13-9-23-53(57)72(54-24-10-14-28-58(54)74)50-36-40-69-65(44-50)63-42-48(34-38-67(63)78-69)46-19-5-2-6-20-46/h1-44H.

What are the key properties of 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene?

2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene has a molecular weight of 1100.28 g/mol, XLogP of 22.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 159766777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).