15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C42H24N4S — CID 129297374

About 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 129297374) has the molecular formula C42H24N4S and a molecular weight of 616.75 g/mol. Its IUPAC name is 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 129297374
• Molecular Formula: C42H24N4S
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.17
• IUPAC Name: 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c(ccc5c4c4ccccc4n5-c4nc5c6c(cccc6n4)Sc4ccccc4-5)c32)cc1
• InChI: InChI=1S/C42H24N4S/c1-2-11-25(12-3-1)45-33-17-7-4-13-26(33)28-22-21-27-29(41(28)45)23-24-35-38(27)30-14-5-8-18-34(30)46(35)42-43-32-16-10-20-37-39(32)40(44-42)31-15-6-9-19-36(31)47-37/h1-24H
• InChIKey: XZTMPXIQHTUHFS-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 129297374) is 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc(-n2c3ccccc3c3ccc4c(ccc5c4c4ccccc4n5-c4nc5c6c(cccc6n4)Sc4ccccc4-5)c32)cc1.

What is the InChIKey of 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is XZTMPXIQHTUHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4S/c1-2-11-25(12-3-1)45-33-17-7-4-13-26(33)28-22-21-27-29(41(28)45)23-24-35-38(27)30-14-5-8-18-34(30)46(35)42-43-32-16-10-20-37-39(32)40(44-42)31-15-6-9-19-36(31)47-37/h1-24H.

What are the key properties of 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 616.75 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 129297374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).