3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine

C58H34N2S — CID 129063289

About 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine

3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063289) has the molecular formula C58H34N2S and a molecular weight of 790.99 g/mol. Its IUPAC name is 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063289
• Molecular Formula: C58H34N2S
• Molecular Weight: 790.99 g/mol
• Exact Mass: 790.24
• IUPAC Name: 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc2c(c1)sc1ccc(-c3ccc(-c4ccc(-c5ccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c6ccccc56)c5ccccc45)c4ccccc34)cc12
• InChI: InChI=1S/C58H34N2S/c1-2-14-38-37(13-1)36(35-25-32-56-53(33-35)50-21-11-12-24-55(50)61-56)26-27-45(38)46-28-29-47(40-16-4-3-15-39(40)46)48-30-31-49(42-18-6-5-17-41(42)48)54-34-59-57-51-22-9-7-19-43(51)44-20-8-10-23-52(44)58(57)60-54/h1-34H
• InChIKey: XCJGGJGQKOHWCO-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.99
LogP ≤ 5	16.43
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-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine (CID 129063289) is 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine is c1ccc2c(c1)sc1ccc(-c3ccc(-c4ccc(-c5ccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c6ccccc56)c5ccccc45)c4ccccc34)cc12.

What is the InChIKey of 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine?

The InChIKey is XCJGGJGQKOHWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2S/c1-2-14-38-37(13-1)36(35-25-32-56-53(33-35)50-21-11-12-24-55(50)61-56)26-27-45(38)46-28-29-47(40-16-4-3-15-39(40)46)48-30-31-49(42-18-6-5-17-41(42)48)54-34-59-57-51-22-9-7-19-43(51)44-20-8-10-23-52(44)58(57)60-54/h1-34H.

What are the key properties of 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine?

3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 790.99 g/mol, XLogP of 16.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).