3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole

C62H39NS — CID 87156348

About 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole

3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole (PubChem CID 87156348) has the molecular formula C62H39NS and a molecular weight of 830.07 g/mol. Its IUPAC name is 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole
• PubChem CID: 87156348
• Molecular Formula: C62H39NS
• Molecular Weight: 830.07 g/mol
• Exact Mass: 829.28
• IUPAC Name: 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole
• SMILES: c1ccc(-c2ccc3sc4c(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c5)cc(-c5ccccc5)cc4c3c2)cc1
• InChI: InChI=1S/C62H39NS/c1-4-17-40(18-5-1)43-32-34-59-55(36-43)56-39-46(41-19-6-2-7-20-41)38-53(62(56)64-59)44-31-33-58-54(37-44)48-25-14-15-30-57(48)63(58)47-24-16-23-45(35-47)61-51-28-12-10-26-49(51)60(42-21-8-3-9-22-42)50-27-11-13-29-52(50)61/h1-39H
• InChIKey: RGSYMKPEEZVOML-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.07
LogP ≤ 5	17.79
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 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole?

The IUPAC name of 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole (CID 87156348) is 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole.

What is the SMILES notation for 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole?

The canonical SMILES for 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole is c1ccc(-c2ccc3sc4c(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c5)cc(-c5ccccc5)cc4c3c2)cc1.

What is the InChIKey of 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole?

The InChIKey is RGSYMKPEEZVOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39NS/c1-4-17-40(18-5-1)43-32-34-59-55(36-43)56-39-46(41-19-6-2-7-20-41)38-53(62(56)64-59)44-31-33-58-54(37-44)48-25-14-15-30-57(48)63(58)47-24-16-23-45(35-47)61-51-28-12-10-26-49(51)60(42-21-8-3-9-22-42)50-27-11-13-29-52(50)61/h1-39H.

What are the key properties of 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole?

3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole has a molecular weight of 830.07 g/mol, XLogP of 17.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole is sourced from PubChem (CID 87156348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).