bis[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]methanone

C53H30N12O — CID 58240012

IUPACbis[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]methanone
SMILESO=C(c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1)c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1
InChIInChI=1S/C53H30N12O/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/h1-30H
InChIKeyQXFCALOMRWCTTK-UHFFFAOYSA-N
MW850.91 g/mol
LogP10.47
Rot. Bonds6

About bis[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]methanone

bis[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]methanone (PubChem CID 58240012) has the molecular formula C53H30N12O and a molecular weight of 850.91 g/mol. Its IUPAC name is bis[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]methanone.

Molecular Properties

Compound Namebis[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]methanone
PubChem CID58240012
Molecular FormulaC53H30N12O
Molecular Weight850.91 g/mol
Exact Mass850.27
IUPAC Namebis[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]methanone
SMILESO=C(c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1)c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1
InChIInChI=1S/C53H30N12O/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/h1-30H
InChIKeyQXFCALOMRWCTTK-UHFFFAOYSA-N
XLogP10.47
TPSA139.91 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.91
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze bis[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]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[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]methanone?
The IUPAC name of bis[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]methanone (CID 58240012) is bis[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]methanone.
What is the SMILES notation for bis[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]methanone?
The canonical SMILES for bis[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]methanone is O=C(c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1)c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1.
What is the InChIKey of bis[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]methanone?
The InChIKey is QXFCALOMRWCTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N12O/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/h1-30H.
What are the key properties of bis[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]methanone?
bis[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]methanone has a molecular weight of 850.91 g/mol, XLogP of 10.47, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[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]methanone is sourced from PubChem (CID 58240012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).