4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine

C40H23N3OS — CID 129225000

About 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine

4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 129225000) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 129225000
• Molecular Formula: C40H23N3OS
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.16
• IUPAC Name: 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc4oc5ccccc5c34)cc2)cc1
• InChI: InChI=1S/C40H23N3OS/c1-2-10-24(11-3-1)25-18-20-26(21-19-25)38-37-28-13-5-8-16-32(28)44-39(37)42-40(41-38)43-30-15-7-4-12-27(30)35-31(43)22-23-34-36(35)29-14-6-9-17-33(29)45-34/h1-23H
• InChIKey: RARVMYJXZFLJOO-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 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 129225000) is 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc4oc5ccccc5c34)cc2)cc1.

What is the InChIKey of 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine?

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

What are the key properties of 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine?

4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-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 4-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 129225000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).