8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C53H34N12 — CID 70930123

About 8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 70930123) has the molecular formula C53H34N12 and a molecular weight of 838.94 g/mol. Its IUPAC name is 8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-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(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 70930123
• Molecular Formula: C53H34N12
• Molecular Weight: 838.94 g/mol
• Exact Mass: 838.30
• IUPAC Name: 8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: C1=Cc2c(c3cnccc3n2-c2cc(Cc3cc(-n4c5ccncc5c5cnccc54)cc(-n4c5ccncc5c5cnccc54)c3)cc(-n3c4ccncc4c4cnccc43)c2)CN1
• InChI: InChI=1S/C53H34N12/c1-9-54-24-38-39-25-55-10-2-47(39)62(46(1)38)34-18-32(19-35(22-34)63-48-3-11-56-26-40(48)41-27-57-12-4-49(41)63)17-33-20-36(64-50-5-13-58-28-42(50)43-29-59-14-6-51(43)64)23-37(21-33)65-52-7-15-60-30-44(52)45-31-61-16-8-53(45)65/h1-16,18-30,61H,17,31H2
• InChIKey: XDXPPJAZCVXZLU-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.94
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-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(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 70930123) is 8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-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(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-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(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C1=Cc2c(c3cnccc3n2-c2cc(Cc3cc(-n4c5ccncc5c5cnccc54)cc(-n4c5ccncc5c5cnccc54)c3)cc(-n3c4ccncc4c4cnccc43)c2)CN1.

What is the InChIKey of 8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is XDXPPJAZCVXZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N12/c1-9-54-24-38-39-25-55-10-2-47(39)62(46(1)38)34-18-32(19-35(22-34)63-48-3-11-56-26-40(48)41-27-57-12-4-49(41)63)17-33-20-36(64-50-5-13-58-28-42(50)43-29-59-14-6-51(43)64)23-37(21-33)65-52-7-15-60-30-44(52)45-31-61-16-8-53(45)65/h1-16,18-30,61H,17,31H2.

What are the key properties of 8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 838.94 g/mol, XLogP of 10.35, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 70930123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).