7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone

C26H16N8O4+2 — CID 76793666

IUPAC7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
SMILESCn1c(=O)c2nc3c(nc2c1=O)[n+](-c1ccccc1)c1nc2c(=O)n(C)c(=O)c2nc1[n+]3-c1ccccc1
InChIInChI=1S/C26H16N8O4/c1-31-23(35)15-16(24(31)36)28-20-19(27-15)33(13-9-5-3-6-10-13)21-22(34(20)14-11-7-4-8-12-14)30-18-17(29-21)25(37)32(2)26(18)38/h3-12H,1-2H3/q+2
InChIKeyQAUAREQQJRVLOY-UHFFFAOYSA-N
MW504.47 g/mol
LogP-0.57
Rot. Bonds2

About 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone

7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone (PubChem CID 76793666) has the molecular formula C26H16N8O4+2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
PubChem CID76793666
Molecular FormulaC26H16N8O4+2
Molecular Weight504.47 g/mol
Exact Mass504.13
IUPAC Name7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
SMILESCn1c(=O)c2nc3c(nc2c1=O)[n+](-c1ccccc1)c1nc2c(=O)n(C)c(=O)c2nc1[n+]3-c1ccccc1
InChIInChI=1S/C26H16N8O4/c1-31-23(35)15-16(24(31)36)28-20-19(27-15)33(13-9-5-3-6-10-13)21-22(34(20)14-11-7-4-8-12-14)30-18-17(29-21)25(37)32(2)26(18)38/h3-12H,1-2H3/q+2
InChIKeyQAUAREQQJRVLOY-UHFFFAOYSA-N
XLogP-0.57
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone with MolForge

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Related Compounds

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CID 76793682
1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
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1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
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2-phenylimidazo[5,1-c][1,2,4]triazol-2-ium-3-one
CID 20783542
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
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5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
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CID 67309011
8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione
CID 133109922
3-ethenyl-1,9-dimethylpurine-2,6-dione
CID 163667469
1,3-dimethyl-5-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone?
The IUPAC name of 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone (CID 76793666) is 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone.
What is the SMILES notation for 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone?
The canonical SMILES for 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone is Cn1c(=O)c2nc3c(nc2c1=O)[n+](-c1ccccc1)c1nc2c(=O)n(C)c(=O)c2nc1[n+]3-c1ccccc1.
What is the InChIKey of 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone?
The InChIKey is QAUAREQQJRVLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N8O4/c1-31-23(35)15-16(24(31)36)28-20-19(27-15)33(13-9-5-3-6-10-13)21-22(34(20)14-11-7-4-8-12-14)30-18-17(29-21)25(37)32(2)26(18)38/h3-12H,1-2H3/q+2.
What are the key properties of 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone?
7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone has a molecular weight of 504.47 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone is sourced from PubChem (CID 76793666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).