12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C41H24N6S — CID 162775051

About 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162775051) has the molecular formula C41H24N6S and a molecular weight of 632.75 g/mol. Its IUPAC name is 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 162775051
• Molecular Formula: C41H24N6S
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.18
• IUPAC Name: 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1ccc(-c2cnc3sc4c(-c5ccc(-c6ccc7c(c6)c(-c6ccccc6)nc6c7nc7ccccn76)cc5)ncnc4c3c2)cc1
• InChI: InChI=1S/C41H24N6S/c1-3-9-25(10-4-1)30-22-33-37-39(48-41(33)42-23-30)36(43-24-44-37)28-16-14-26(15-17-28)29-18-19-31-32(21-29)35(27-11-5-2-6-12-27)46-40-38(31)45-34-13-7-8-20-47(34)40/h1-24H
• InChIKey: JPFSEOLIINBASK-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 68.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162775051) is 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2cnc3sc4c(-c5ccc(-c6ccc7c(c6)c(-c6ccccc6)nc6c7nc7ccccn76)cc5)ncnc4c3c2)cc1.

What is the InChIKey of 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is JPFSEOLIINBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6S/c1-3-9-25(10-4-1)30-22-33-37-39(48-41(33)42-23-30)36(43-24-44-37)28-16-14-26(15-17-28)29-18-19-31-32(21-29)35(27-11-5-2-6-12-27)46-40-38(31)45-34-13-7-8-20-47(34)40/h1-24H.

What are the key properties of 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 632.75 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-6-[4-(8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 162775051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).