3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C38H30N2S — CID 88905839

About 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88905839) has the molecular formula C38H30N2S and a molecular weight of 546.74 g/mol. Its IUPAC name is 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 88905839
• Molecular Formula: C38H30N2S
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC(C)(C)c1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2ccc3sc4c(c3c2)C=CCC4)c1
• InChI: InChI=1S/C38H30N2S/c1-38(2,3)37-34(39-35-29-16-6-4-13-26(29)27-14-5-7-17-30(27)36(35)40-37)25-12-10-11-23(21-25)24-19-20-33-31(22-24)28-15-8-9-18-32(28)41-33/h4-8,10-17,19-22H,9,18H2,1-3H3
• InChIKey: XDLVNHUVBIXKTH-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	10.74
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-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 88905839) is 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is CC(C)(C)c1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2ccc3sc4c(c3c2)C=CCC4)c1.

What is the InChIKey of 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is XDLVNHUVBIXKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2S/c1-38(2,3)37-34(39-35-29-16-6-4-13-26(29)27-14-5-7-17-30(27)36(35)40-37)25-12-10-11-23(21-25)24-19-20-33-31(22-24)28-15-8-9-18-32(28)41-33/h4-8,10-17,19-22H,9,18H2,1-3H3.

What are the key properties of 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 546.74 g/mol, XLogP of 10.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2-[3-(6,7-dihydrodibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88905839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).