N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine

C45H28N4S — CID 134233375

About N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine

N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine (PubChem CID 134233375) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine.

Molecular Properties

• Compound Name: N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine
• PubChem CID: 134233375
• Molecular Formula: C45H28N4S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.20
• IUPAC Name: N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine
• SMILES: C=Nc1c(/N=C/C)c2cc(-c3ccc4sc5ccc(-c6ccc7c8ccccc8c8nccnc8c7c6)cc5c4c3)ccc2c2ccccc12
• InChI: InChI=1S/C45H28N4S/c1-3-47-44-38-24-26(12-16-32(38)30-8-4-6-10-34(30)42(44)46-2)28-14-18-40-36(22-28)37-23-29(15-19-41(37)50-40)27-13-17-33-31-9-5-7-11-35(31)43-45(39(33)25-27)49-21-20-48-43/h3-25H,2H2,1H3/b47-3+
• InChIKey: ZLPUAUHJCMKOEP-ROQXFKPHSA-N
• XLogP: 13.00
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine?

The IUPAC name of N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine (CID 134233375) is N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine.

What is the SMILES notation for N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine?

The canonical SMILES for N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine is C=Nc1c(/N=C/C)c2cc(-c3ccc4sc5ccc(-c6ccc7c8ccccc8c8nccnc8c7c6)cc5c4c3)ccc2c2ccccc12.

What is the InChIKey of N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine?

The InChIKey is ZLPUAUHJCMKOEP-ROQXFKPHSA-N. The full InChI is InChI=1S/C45H28N4S/c1-3-47-44-38-24-26(12-16-32(38)30-8-4-6-10-34(30)42(44)46-2)28-14-18-40-36(22-28)37-23-29(15-19-41(37)50-40)27-13-17-33-31-9-5-7-11-35(31)43-45(39(33)25-27)49-21-20-48-43/h3-25H,2H2,1H3/b47-3+.

What are the key properties of N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine?

N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine has a molecular weight of 656.81 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-(methylideneamino)-7-(8-phenanthro[9,10-b]pyrazin-6-yldibenzothiophen-2-yl)phenanthren-9-yl]ethanimine is sourced from PubChem (CID 134233375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).