8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

C59H31N13S4 — CID 144848532

About 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (PubChem CID 144848532) has the molecular formula C59H31N13S4 and a molecular weight of 1050.26 g/mol. Its IUPAC name is 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

Molecular Properties

• Compound Name: 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
• PubChem CID: 144848532
• Molecular Formula: C59H31N13S4
• Molecular Weight: 1050.26 g/mol
• Exact Mass: 1049.17
• IUPAC Name: 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
• SMILES: c1cc(-n2c3cncnc3c3c4ccccc4sc32)cc(-n2c3cncnc3c3c4ccccc4sc32)c1.c1cc(-n2c3cncnc3c3c4ccccc4sc32)nc(-n2c3cncnc3c3c4ccccc4sc32)c1
• InChI: InChI=1S/C30H16N6S2.C29H15N7S2/c1-3-10-23-19(8-1)25-27-21(13-31-15-33-27)35(29(25)37-23)17-6-5-7-18(12-17)36-22-14-32-16-34-28(22)26-20-9-2-4-11-24(20)38-30(26)36;1-3-8-20-16(6-1)24-26-18(12-30-14-32-26)35(28(24)37-20)22-10-5-11-23(34-22)36-19-13-31-15-33-27(19)25-17-7-2-4-9-21(17)38-29(25)36/h1-16H;1-15H
• InChIKey: YIAHPVHYEXOELH-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 135.73 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.26
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?

The IUPAC name of 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (CID 144848532) is 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

What is the SMILES notation for 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?

The canonical SMILES for 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is c1cc(-n2c3cncnc3c3c4ccccc4sc32)cc(-n2c3cncnc3c3c4ccccc4sc32)c1.c1cc(-n2c3cncnc3c3c4ccccc4sc32)nc(-n2c3cncnc3c3c4ccccc4sc32)c1.

What is the InChIKey of 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?

The InChIKey is YIAHPVHYEXOELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N6S2.C29H15N7S2/c1-3-10-23-19(8-1)25-27-21(13-31-15-33-27)35(29(25)37-23)17-6-5-7-18(12-17)36-22-14-32-16-34-28(22)26-20-9-2-4-11-24(20)38-30(26)36;1-3-8-20-16(6-1)24-26-18(12-30-14-32-26)35(28(24)37-20)22-10-5-11-23(34-22)36-19-13-31-15-33-27(19)25-17-7-2-4-9-21(17)38-29(25)36/h1-16H;1-15H.

What are the key properties of 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?

8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene has a molecular weight of 1050.26 g/mol, XLogP of 15.18, 4 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)phenyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;8-[6-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 144848532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).