2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C40H23N3OS — CID 129224945

About 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129224945) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 129224945
• Molecular Formula: C40H23N3OS
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.16
• IUPAC Name: 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)nc4c3oc3ccccc34)c2)cc1
• InChI: InChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)25-13-10-14-26(23-25)36-38-37(30-17-5-8-19-33(30)44-38)42-40(41-36)43-31-18-7-4-16-29(31)35-32(43)22-21-28-27-15-6-9-20-34(27)45-39(28)35/h1-23H
• InChIKey: OXVCWWPIPFHVIR-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 129224945) is 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)nc4c3oc3ccccc34)c2)cc1.

What is the InChIKey of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is OXVCWWPIPFHVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)25-13-10-14-26(23-25)36-38-37(30-17-5-8-19-33(30)44-38)42-40(41-36)43-31-18-7-4-16-29(31)35-32(43)22-21-28-27-15-6-9-20-34(27)45-39(28)35/h1-23H.

What are the key properties of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 593.71 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129224945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).