1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H19N3O2 — CID 139242463

IUPAC1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1c3ccccc3C2(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H19N3O2/c32-26-29(20-13-5-2-6-14-20)27(33)31-28(19-11-3-1-4-12-19)23-17-9-7-15-21(23)25(30(26)31)22-16-8-10-18-24(22)28/h1-18,25H
InChIKeyAAFOFCPKHQQNHN-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.91
Rot. Bonds2

About 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 139242463) has the molecular formula C28H19N3O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID139242463
Molecular FormulaC28H19N3O2
Molecular Weight429.48 g/mol
Exact Mass429.15
IUPAC Name1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1c3ccccc3C2(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H19N3O2/c32-26-29(20-13-5-2-6-14-20)27(33)31-28(19-11-3-1-4-12-19)23-17-9-7-15-21(23)25(30(26)31)22-16-8-10-18-24(22)28/h1-18,25H
InChIKeyAAFOFCPKHQQNHN-UHFFFAOYSA-N
XLogP3.91
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

17-Phenyl-15,17,19-triazapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2844431
1,8-Dimethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952498
1,8,17-Triphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952499
17-[2,6-Di(propan-2-yl)phenyl]-1,8-dimethyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952500
17-[2,6-Di(propan-2-yl)phenyl]-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952501
1-Chloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139242462
1,8-Diethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139242465
3,10,15-Triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione
CID 139244474
1-Methyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139254775
1,8-Dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139254776
(1S,10R)-15-methyl-11-phenyl-11,13,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6-triene-12,14,16-trione
CID 162397213
4,11-Dimethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 164669545

Frequently Asked Questions

What is the IUPAC name of 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 139242463) is 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=c1n(-c2ccccc2)c(=O)n2n1C1c3ccccc3C2(c2ccccc2)c2ccccc21.
What is the InChIKey of 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is AAFOFCPKHQQNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O2/c32-26-29(20-13-5-2-6-14-20)27(33)31-28(19-11-3-1-4-12-19)23-17-9-7-15-21(23)25(30(26)31)22-16-8-10-18-24(22)28/h1-18,25H.
What are the key properties of 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 429.48 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 139242463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).