2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine

C40H23N3S — CID 146181623

About 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine

2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146181623) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
• PubChem CID: 146181623
• Molecular Formula: C40H23N3S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1nc2c(nc1-c1ccc3ccc4ccccc4c3c1)sc1ccccc12
• InChI: InChI=1S/C40H23N3S/c1-2-11-27-23-35-33(21-26(27)10-1)30-13-5-7-15-34(30)43(35)39-37(42-40-38(41-39)31-14-6-8-16-36(31)44-40)28-20-19-25-18-17-24-9-3-4-12-29(24)32(25)22-28/h1-23H
• InChIKey: WFVJEFVIWLALLP-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine?

The IUPAC name of 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine (CID 146181623) is 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine.

What is the SMILES notation for 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine?

The canonical SMILES for 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1nc2c(nc1-c1ccc3ccc4ccccc4c3c1)sc1ccccc12.

What is the InChIKey of 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine?

The InChIKey is WFVJEFVIWLALLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S/c1-2-11-27-23-35-33(21-26(27)10-1)30-13-5-7-15-34(30)43(35)39-37(42-40-38(41-39)31-14-6-8-16-36(31)44-40)28-20-19-25-18-17-24-9-3-4-12-29(24)32(25)22-28/h1-23H.

What are the key properties of 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine?

2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 577.71 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146181623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).