3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

C64H39NS — CID 87156657

About 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (PubChem CID 87156657) has the molecular formula C64H39NS and a molecular weight of 854.09 g/mol. Its IUPAC name is 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
• PubChem CID: 87156657
• Molecular Formula: C64H39NS
• Molecular Weight: 854.09 g/mol
• Exact Mass: 853.28
• IUPAC Name: 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6c(-c8ccc9c(ccc%10ccccc%109)c8)cccc67)ccc54)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C64H39NS/c1-2-15-41(16-3-1)61-52-19-6-8-21-54(52)62(55-22-9-7-20-53(55)61)42-30-34-46(35-31-42)65-59-27-11-10-18-51(59)58-39-45(33-37-60(58)65)50-24-13-26-57-56-25-12-23-49(63(56)66-64(50)57)44-32-36-48-43(38-44)29-28-40-14-4-5-17-47(40)48/h1-39H
• InChIKey: XMVXBLAFXQEDIP-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.09
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The IUPAC name of 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (CID 87156657) is 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

What is the SMILES notation for 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The canonical SMILES for 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6c(-c8ccc9c(ccc%10ccccc%109)c8)cccc67)ccc54)cc3)c3ccccc23)cc1.

What is the InChIKey of 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The InChIKey is XMVXBLAFXQEDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39NS/c1-2-15-41(16-3-1)61-52-19-6-8-21-54(52)62(55-22-9-7-20-53(55)61)42-30-34-46(35-31-42)65-59-27-11-10-18-51(59)58-39-45(33-37-60(58)65)50-24-13-26-57-56-25-12-23-49(63(56)66-64(50)57)44-32-36-48-43(38-44)29-28-40-14-4-5-17-47(40)48/h1-39H.

What are the key properties of 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole has a molecular weight of 854.09 g/mol, XLogP of 18.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is sourced from PubChem (CID 87156657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).