6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone

C31H25N6O4+ — CID 101385784

IUPAC6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone
SMILESCn1c(=O)c2c3ccc4[n+](-c5ccccc5)c5c(c-4cc3n(-c3ccccc3)c2n(C)c1=O)c(=O)n(C)c(=O)n5C
InChIInChI=1S/C31H25N6O4/c1-32-26-24(28(38)34(3)30(32)40)20-15-16-22-21(17-23(20)37(26)19-13-9-6-10-14-19)25-27(33(2)31(41)35(4)29(25)39)36(22)18-11-7-5-8-12-18/h5-17H,1-4H3/q+1
InChIKeyLIJRRZCWWGLPOU-UHFFFAOYSA-N
MW545.58 g/mol
LogP2.11
Rot. Bonds2

About 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone

6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone (PubChem CID 101385784) has the molecular formula C31H25N6O4+ and a molecular weight of 545.58 g/mol. Its IUPAC name is 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone.

Molecular Properties

Compound Name6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone
PubChem CID101385784
Molecular FormulaC31H25N6O4+
Molecular Weight545.58 g/mol
Exact Mass545.19
IUPAC Name6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone
SMILESCn1c(=O)c2c3ccc4[n+](-c5ccccc5)c5c(c-4cc3n(-c3ccccc3)c2n(C)c1=O)c(=O)n(C)c(=O)n5C
InChIInChI=1S/C31H25N6O4/c1-32-26-24(28(38)34(3)30(32)40)20-15-16-22-21(17-23(20)37(26)19-13-9-6-10-14-19)25-27(33(2)31(41)35(4)29(25)39)36(22)18-11-7-5-8-12-18/h5-17H,1-4H3/q+1
InChIKeyLIJRRZCWWGLPOU-UHFFFAOYSA-N
XLogP2.11
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone?
The IUPAC name of 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone (CID 101385784) is 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone.
What is the SMILES notation for 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone?
The canonical SMILES for 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone is Cn1c(=O)c2c3ccc4[n+](-c5ccccc5)c5c(c-4cc3n(-c3ccccc3)c2n(C)c1=O)c(=O)n(C)c(=O)n5C.
What is the InChIKey of 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone?
The InChIKey is LIJRRZCWWGLPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N6O4/c1-32-26-24(28(38)34(3)30(32)40)20-15-16-22-21(17-23(20)37(26)19-13-9-6-10-14-19)25-27(33(2)31(41)35(4)29(25)39)36(22)18-11-7-5-8-12-18/h5-17H,1-4H3/q+1.
What are the key properties of 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone?
6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone has a molecular weight of 545.58 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone is sourced from PubChem (CID 101385784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).