4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran

C72H42OS — CID 123691716

About 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran

4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran (PubChem CID 123691716) has the molecular formula C72H42OS and a molecular weight of 955.19 g/mol. Its IUPAC name is 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran
• PubChem CID: 123691716
• Molecular Formula: C72H42OS
• Molecular Weight: 955.19 g/mol
• Exact Mass: 954.30
• IUPAC Name: 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran
• SMILES: c1ccc(-c2cccc3c2oc2c(-c4ccc5c(c4)c4ccccc4c4cccc(-c6cccc(-c7cccc8c7sc7c(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)cccc78)c6)c45)cccc23)cc1
• InChI: InChI=1S/C72H42OS/c1-2-16-43(17-3-1)49-27-12-32-62-63-33-13-28-50(70(63)73-69(49)62)46-37-39-61-67(41-46)58-25-9-7-23-56(58)60-31-11-26-48(68(60)61)44-18-10-19-45(40-44)51-29-14-34-64-65-35-15-30-52(72(65)74-71(51)64)47-36-38-59-55-22-5-4-20-53(55)54-21-6-8-24-57(54)66(59)42-47/h1-42H
• InChIKey: JQJPUDGAQMCJQQ-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.19
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran?

The IUPAC name of 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran (CID 123691716) is 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran.

What is the SMILES notation for 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran?

The canonical SMILES for 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran is c1ccc(-c2cccc3c2oc2c(-c4ccc5c(c4)c4ccccc4c4cccc(-c6cccc(-c7cccc8c7sc7c(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)cccc78)c6)c45)cccc23)cc1.

What is the InChIKey of 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran?

The InChIKey is JQJPUDGAQMCJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42OS/c1-2-16-43(17-3-1)49-27-12-32-62-63-33-13-28-50(70(63)73-69(49)62)46-37-39-61-67(41-46)58-25-9-7-23-56(58)60-31-11-26-48(68(60)61)44-18-10-19-45(40-44)51-29-14-34-64-65-35-15-30-52(72(65)74-71(51)64)47-36-38-59-55-22-5-4-20-53(55)54-21-6-8-24-57(54)66(59)42-47/h1-42H.

What are the key properties of 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran?

4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran has a molecular weight of 955.19 g/mol, XLogP of 21.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-6-[5-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]dibenzofuran is sourced from PubChem (CID 123691716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).