2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole

C84H51NS2 — CID 87156288

About 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole

2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole (PubChem CID 87156288) has the molecular formula C84H51NS2 and a molecular weight of 1138.47 g/mol. Its IUPAC name is 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole
• PubChem CID: 87156288
• Molecular Formula: C84H51NS2
• Molecular Weight: 1138.47 g/mol
• Exact Mass: 1137.35
• IUPAC Name: 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole
• SMILES: c1ccc(-c2ccc3sc4c(-c5ccc6c7ccc(-c8cc(-c9ccccc9)cc9c8sc8ccc(-c%10ccccc%10)cc89)cc7n(-c7cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c7)c6c5)cc(-c5ccccc5)cc4c3c2)cc1
• InChI: InChI=1S/C84H51NS2/c1-5-18-52(19-6-1)57-35-40-81-75(44-57)77-48-62(54-22-9-3-10-23-54)46-72(83(77)86-81)60-33-38-70-71-39-34-61(73-47-63(55-24-11-4-12-25-55)49-78-76-45-58(53-20-7-2-8-21-53)36-41-82(76)87-84(73)78)51-80(71)85(79(70)50-60)64-27-17-26-56(42-64)59-32-37-69-67-30-14-13-28-65(67)66-29-15-16-31-68(66)74(69)43-59/h1-51H
• InChIKey: MABBNSCLGRTEIQ-UHFFFAOYSA-N
• XLogP: 24.65
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.47
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole?

The IUPAC name of 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole (CID 87156288) is 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole.

What is the SMILES notation for 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole?

The canonical SMILES for 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole is c1ccc(-c2ccc3sc4c(-c5ccc6c7ccc(-c8cc(-c9ccccc9)cc9c8sc8ccc(-c%10ccccc%10)cc89)cc7n(-c7cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c7)c6c5)cc(-c5ccccc5)cc4c3c2)cc1.

What is the InChIKey of 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole?

The InChIKey is MABBNSCLGRTEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H51NS2/c1-5-18-52(19-6-1)57-35-40-81-75(44-57)77-48-62(54-22-9-3-10-23-54)46-72(83(77)86-81)60-33-38-70-71-39-34-61(73-47-63(55-24-11-4-12-25-55)49-78-76-45-58(53-20-7-2-8-21-53)36-41-82(76)87-84(73)78)51-80(71)85(79(70)50-60)64-27-17-26-56(42-64)59-32-37-69-67-30-14-13-28-65(67)66-29-15-16-31-68(66)74(69)43-59/h1-51H.

What are the key properties of 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole?

2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole has a molecular weight of 1138.47 g/mol, XLogP of 24.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole is sourced from PubChem (CID 87156288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).