15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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

C46H26N4S — CID 129297382

About 15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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 129297382) has the molecular formula C46H26N4S and a molecular weight of 666.81 g/mol. Its IUPAC name is 15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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: 129297382
• Molecular Formula: C46H26N4S
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.19
• IUPAC Name: 15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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(-n2c3ccc4ccccc4c3c3ccc4c(c5ccc6ccccc6c5n4-c4nc5c6c(cccc6n4)Sc4ccccc4-5)c32)cc1
• InChI: InChI=1S/C46H26N4S/c1-2-13-29(14-3-1)49-36-25-22-27-11-4-6-15-30(27)40(36)33-24-26-37-41(45(33)49)34-23-21-28-12-5-7-16-31(28)44(34)50(37)46-47-35-18-10-20-39-42(35)43(48-46)32-17-8-9-19-38(32)51-39/h1-26H
• InChIKey: NXJDQCUISLGNIN-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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 129297382) is 15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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(-n2c3ccc4ccccc4c3c3ccc4c(c5ccc6ccccc6c5n4-c4nc5c6c(cccc6n4)Sc4ccccc4-5)c32)cc1.

What is the InChIKey of 15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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 NXJDQCUISLGNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S/c1-2-13-29(14-3-1)49-36-25-22-27-11-4-6-15-30(27)40(36)33-24-26-37-41(45(33)49)34-23-21-28-12-5-7-16-31(28)44(34)50(37)46-47-35-18-10-20-39-42(35)43(48-46)32-17-8-9-19-38(32)51-39/h1-26H.

What are the key properties of 15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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 666.81 g/mol, XLogP of 12.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(28-phenyl-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-13-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 129297382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).