2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C56H32N4OS — CID 137421693

About 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137421693) has the molecular formula C56H32N4OS and a molecular weight of 808.97 g/mol. Its IUPAC name is 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 137421693
• Molecular Formula: C56H32N4OS
• Molecular Weight: 808.97 g/mol
• Exact Mass: 808.23
• IUPAC Name: 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1cc(-c2nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)cc3)c3oc4ccccc4c3n2)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C56H32N4OS/c1-2-19-40-39(18-1)49-41-20-5-10-25-46(41)60(53(49)50-43-22-7-12-27-48(43)62-55(40)50)35-30-28-33(29-31-35)51-54-52(42-21-6-11-26-47(42)61-54)58-56(57-51)34-14-13-15-36(32-34)59-44-23-8-3-16-37(44)38-17-4-9-24-45(38)59/h1-32H
• InChIKey: YHJYWMMREBBEFE-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 48.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.97
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 137421693) is 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)cc3)c3oc4ccccc4c3n2)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is YHJYWMMREBBEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4OS/c1-2-19-40-39(18-1)49-41-20-5-10-25-46(41)60(53(49)50-43-22-7-12-27-48(43)62-55(40)50)35-30-28-33(29-31-35)51-54-52(42-21-6-11-26-47(42)61-54)58-56(57-51)34-14-13-15-36(32-34)59-44-23-8-3-16-37(44)38-17-4-9-24-45(38)59/h1-32H.

What are the key properties of 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 808.97 g/mol, XLogP of 15.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137421693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).