5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C24H20N6O4 — CID 615111

IUPAC5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCn1c(=O)n2n(c1=O)C(c1ccccc1)(c1ccccc1)C13C=CC(C21)n1c(=O)n(C)c(=O)n13
InChIInChI=1S/C24H20N6O4/c1-25-19(31)27-17-13-14-23(29(27)21(25)33)18(17)28-20(32)26(2)22(34)30(28)24(23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17-18H,1-2H3
InChIKeyUAXPWLLURVHGRJ-UHFFFAOYSA-N
MW456.46 g/mol
LogP-0.12
Rot. Bonds2

About 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 615111) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID615111
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCn1c(=O)n2n(c1=O)C(c1ccccc1)(c1ccccc1)C13C=CC(C21)n1c(=O)n(C)c(=O)n13
InChIInChI=1S/C24H20N6O4/c1-25-19(31)27-17-13-14-23(29(27)21(25)33)18(17)28-20(32)26(2)22(34)30(28)24(23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17-18H,1-2H3
InChIKeyUAXPWLLURVHGRJ-UHFFFAOYSA-N
XLogP-0.12
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 615111) is 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is Cn1c(=O)n2n(c1=O)C(c1ccccc1)(c1ccccc1)C13C=CC(C21)n1c(=O)n(C)c(=O)n13.
What is the InChIKey of 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is UAXPWLLURVHGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-25-19(31)27-17-13-14-23(29(27)21(25)33)18(17)28-20(32)26(2)22(34)30(28)24(23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17-18H,1-2H3.
What are the key properties of 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 456.46 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 615111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).