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

C53H28N12O — CID 91159595

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

[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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone (PubChem CID 91159595) has the molecular formula C53H28N12O and a molecular weight of 848.89 g/mol. Its IUPAC name is [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone
• PubChem CID: 91159595
• Molecular Formula: C53H28N12O
• Molecular Weight: 848.89 g/mol
• Exact Mass: 848.25
• IUPAC Name: [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone
• SMILES: O=C(c1cc(-n2c3c#cncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1)c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1
• InChI: InChI=1S/C53H28N12O/c66-53(31-17-33(62-45-1-9-54-23-37(45)38-24-55-10-2-46(38)62)21-34(18-31)63-47-3-11-56-25-39(47)40-26-57-12-4-48(40)63)32-19-35(64-49-5-13-58-27-41(49)42-28-59-14-6-50(42)64)22-36(20-32)65-51-7-15-60-29-43(51)44-30-61-16-8-52(44)65/h1-7,9-15,17-30H
• InChIKey: QNEDEMOQSHLUDL-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 139.91 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.89
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone?

The IUPAC name of [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone (CID 91159595) is [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone.

What is the SMILES notation for [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone?

The canonical SMILES for [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone is O=C(c1cc(-n2c3c#cncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1)c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1.

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

The InChIKey is QNEDEMOQSHLUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28N12O/c66-53(31-17-33(62-45-1-9-54-23-37(45)38-24-55-10-2-46(38)62)21-34(18-31)63-47-3-11-56-25-39(47)40-26-57-12-4-48(40)63)32-19-35(64-49-5-13-58-27-41(49)42-28-59-14-6-50(42)64)22-36(20-32)65-51-7-15-60-29-43(51)44-30-61-16-8-52(44)65/h1-7,9-15,17-30H.

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

[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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone has a molecular weight of 848.89 g/mol, XLogP of 10.07, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-10-yn-8-yl)phenyl]methanone is sourced from PubChem (CID 91159595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).