3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine

C56H36N2S — CID 129075904

About 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129075904) has the molecular formula C56H36N2S and a molecular weight of 768.99 g/mol. Its IUPAC name is 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129075904
• Molecular Formula: C56H36N2S
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.26
• IUPAC Name: 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: C1=CC(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)CC=C1c1cccc(-c2cccc3c2sc2c(-c4cccc5ccccc45)cccc23)c1
• InChI: InChI=1S/C56H36N2S/c1-2-18-42-37(12-1)13-9-24-44(42)49-25-11-27-51-50-26-10-23-43(55(50)59-56(49)51)40-16-7-14-38(32-40)35-28-30-36(31-29-35)39-15-8-17-41(33-39)52-34-57-53-47-21-5-3-19-45(47)46-20-4-6-22-48(46)54(53)58-52/h1-30,32-34,36H,31H2
• InChIKey: DMVMMPUITALSIF-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	15.59
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 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129075904) is 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine is C1=CC(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)CC=C1c1cccc(-c2cccc3c2sc2c(-c4cccc5ccccc45)cccc23)c1.

What is the InChIKey of 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is DMVMMPUITALSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2S/c1-2-18-42-37(12-1)13-9-24-44(42)49-25-11-27-51-50-26-10-23-43(55(50)59-56(49)51)40-16-7-14-38(32-40)35-28-30-36(31-29-35)39-15-8-17-41(33-39)52-34-57-53-47-21-5-3-19-45(47)46-20-4-6-22-48(46)54(53)58-52/h1-30,32-34,36H,31H2.

What are the key properties of 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 768.99 g/mol, XLogP of 15.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).