3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole

C62H41NS — CID 87157526

About 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole

3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole (PubChem CID 87157526) has the molecular formula C62H41NS and a molecular weight of 832.08 g/mol. Its IUPAC name is 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole
• PubChem CID: 87157526
• Molecular Formula: C62H41NS
• Molecular Weight: 832.08 g/mol
• Exact Mass: 831.30
• IUPAC Name: 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole
• SMILES: C1=CC(c2cccc3c2sc2c(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)cc4)cccc23)=CCC1
• InChI: InChI=1S/C62H41NS/c1-4-16-41(17-5-1)47-25-14-27-53-54-28-15-26-48(62(54)64-61(47)53)45-33-37-58-55(39-45)49-22-12-13-29-57(49)63(58)46-34-30-40(31-35-46)44-32-36-52-56(38-44)60(43-20-8-3-9-21-43)51-24-11-10-23-50(51)59(52)42-18-6-2-7-19-42/h2-4,6-39H,1,5H2
• InChIKey: PNGSEECRVGZOHU-UHFFFAOYSA-N
• XLogP: 17.86
• 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	832.08
LogP ≤ 5	17.86
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-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole?

The IUPAC name of 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole (CID 87157526) is 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole.

What is the SMILES notation for 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole?

The canonical SMILES for 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole is C1=CC(c2cccc3c2sc2c(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)cc4)cccc23)=CCC1.

What is the InChIKey of 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole?

The InChIKey is PNGSEECRVGZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41NS/c1-4-16-41(17-5-1)47-25-14-27-53-54-28-15-26-48(62(54)64-61(47)53)45-33-37-58-55(39-45)49-22-12-13-29-57(49)63(58)46-34-30-40(31-35-46)44-32-36-52-56(38-44)60(43-20-8-3-9-21-43)51-24-11-10-23-50(51)59(52)42-18-6-2-7-19-42/h2-4,6-39H,1,5H2.

What are the key properties of 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole?

3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole has a molecular weight of 832.08 g/mol, XLogP of 17.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole is sourced from PubChem (CID 87157526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).