bis[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),5,10-tetraen-8-yl)phenyl]methanone

C53H38N12O — CID 70845206

IUPACbis[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),5,10-tetraen-8-yl)phenyl]methanone
SMILESO=C(c1cc(-n2c3c(c4c2C=CNC4)CNC=C3)cc(-n2c3ccncc3c3cnccc32)c1)c1cc(-n2c3c(c4c2C=CNC4)CNC=C3)cc(-n2c3ccncc3c3cnccc32)c1
InChIInChI=1S/C53H38N12O/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/h1-24,27-28,56-57,60-61H,25-26,29-30H2
InChIKeyZYUSJTXELXFIGT-UHFFFAOYSA-N
MW858.97 g/mol
LogP8.57
Rot. Bonds6

About bis[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),5,10-tetraen-8-yl)phenyl]methanone

bis[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),5,10-tetraen-8-yl)phenyl]methanone (PubChem CID 70845206) has the molecular formula C53H38N12O and a molecular weight of 858.97 g/mol. Its IUPAC name is bis[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),5,10-tetraen-8-yl)phenyl]methanone.

Molecular Properties

Compound Namebis[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),5,10-tetraen-8-yl)phenyl]methanone
PubChem CID70845206
Molecular FormulaC53H38N12O
Molecular Weight858.97 g/mol
Exact Mass858.33
IUPAC Namebis[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),5,10-tetraen-8-yl)phenyl]methanone
SMILESO=C(c1cc(-n2c3c(c4c2C=CNC4)CNC=C3)cc(-n2c3ccncc3c3cnccc32)c1)c1cc(-n2c3c(c4c2C=CNC4)CNC=C3)cc(-n2c3ccncc3c3cnccc32)c1
InChIInChI=1S/C53H38N12O/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/h1-24,27-28,56-57,60-61H,25-26,29-30H2
InChIKeyZYUSJTXELXFIGT-UHFFFAOYSA-N
XLogP8.57
TPSA136.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.97
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze bis[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),5,10-tetraen-8-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[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),5,10-tetraen-8-yl)phenyl]methanone?
The IUPAC name of bis[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),5,10-tetraen-8-yl)phenyl]methanone (CID 70845206) is bis[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),5,10-tetraen-8-yl)phenyl]methanone.
What is the SMILES notation for bis[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),5,10-tetraen-8-yl)phenyl]methanone?
The canonical SMILES for bis[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),5,10-tetraen-8-yl)phenyl]methanone is O=C(c1cc(-n2c3c(c4c2C=CNC4)CNC=C3)cc(-n2c3ccncc3c3cnccc32)c1)c1cc(-n2c3c(c4c2C=CNC4)CNC=C3)cc(-n2c3ccncc3c3cnccc32)c1.
What is the InChIKey of bis[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),5,10-tetraen-8-yl)phenyl]methanone?
The InChIKey is ZYUSJTXELXFIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N12O/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/h1-24,27-28,56-57,60-61H,25-26,29-30H2.
What are the key properties of bis[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),5,10-tetraen-8-yl)phenyl]methanone?
bis[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),5,10-tetraen-8-yl)phenyl]methanone has a molecular weight of 858.97 g/mol, XLogP of 8.57, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[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),5,10-tetraen-8-yl)phenyl]methanone is sourced from PubChem (CID 70845206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).