4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine

C46H25N3OS — CID 118551469

About 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine

4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118551469) has the molecular formula C46H25N3OS and a molecular weight of 667.79 g/mol. Its IUPAC name is 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 118551469
• Molecular Formula: C46H25N3OS
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.17
• IUPAC Name: 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2c(c1)cc(-c1nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)nc3c1oc1ccccc13)c1ccccc12
• InChI: InChI=1S/C46H25N3OS/c1-2-14-27-26(13-1)25-35(29-16-4-3-15-28(27)29)42-44-41(33-20-8-11-23-37(33)50-44)47-46(48-42)49-36-22-10-7-19-32(36)39-40-34-21-9-12-24-38(34)51-45(40)31-18-6-5-17-30(31)43(39)49/h1-25H
• InChIKey: QMDBQXIWSGLLLD-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 118551469) is 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)cc(-c1nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)nc3c1oc1ccccc13)c1ccccc12.

What is the InChIKey of 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is QMDBQXIWSGLLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3OS/c1-2-14-27-26(13-1)25-35(29-16-4-3-15-28(27)29)42-44-41(33-20-8-11-23-37(33)50-44)47-46(48-42)49-36-22-10-7-19-32(36)39-40-34-21-9-12-24-38(34)51-45(40)31-18-6-5-17-30(31)43(39)49/h1-25H.

What are the key properties of 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 667.79 g/mol, XLogP of 12.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118551469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).