8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C52H30N12 — CID 58479922

About 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58479922) has the molecular formula C52H30N12 and a molecular weight of 822.90 g/mol. Its IUPAC name is 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 58479922
• Molecular Formula: C52H30N12
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.27
• IUPAC Name: 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1cnc2c3ncccc3n(-c3cc(-c4cc(-n5c6cccnc6c6ncccc65)cc(-n5c6cccnc6c6ncccc65)c4)cc(-n4c5cccnc5c5ncccc54)c3)c2c1
• InChI: InChI=1S/C52H30N12/c1-9-37-45(53-17-1)46-38(10-2-18-54-46)61(37)33-25-31(26-34(29-33)62-39-11-3-19-55-47(39)48-40(62)12-4-20-56-48)32-27-35(63-41-13-5-21-57-49(41)50-42(63)14-6-22-58-50)30-36(28-32)64-43-15-7-23-59-51(43)52-44(64)16-8-24-60-52/h1-30H
• InChIKey: BYSCRJDCASCKGJ-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58479922) is 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cnc2c3ncccc3n(-c3cc(-c4cc(-n5c6cccnc6c6ncccc65)cc(-n5c6cccnc6c6ncccc65)c4)cc(-n4c5cccnc5c5ncccc54)c3)c2c1.

What is the InChIKey of 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is BYSCRJDCASCKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N12/c1-9-37-45(53-17-1)46-38(10-2-18-54-46)61(37)33-25-31(26-34(29-33)62-39-11-3-19-55-47(39)48-40(62)12-4-20-56-48)32-27-35(63-41-13-5-21-57-49(41)50-42(63)14-6-22-58-50)30-36(28-32)64-43-15-7-23-59-51(43)52-44(64)16-8-24-60-52/h1-30H.

What are the key properties of 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 822.90 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3,5-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58479922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).