12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

C29H24N4O2 — CID 5015181

IUPAC12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4cccc(C)c4)nc4ccccc4n23)cc1
InChIInChI=1S/C29H24N4O2/c1-17-12-14-19(15-13-17)25-23-26(31(3)29(35)32(4)28(23)34)27-24(20-9-7-8-18(2)16-20)30-21-10-5-6-11-22(21)33(25)27/h5-16H,1-4H3
InChIKeyVLLLQKQFCSPJFQ-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.99
Rot. Bonds2

About 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (PubChem CID 5015181) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.

Molecular Properties

Compound Name12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
PubChem CID5015181
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4cccc(C)c4)nc4ccccc4n23)cc1
InChIInChI=1S/C29H24N4O2/c1-17-12-14-19(15-13-17)25-23-26(31(3)29(35)32(4)28(23)34)27-24(20-9-7-8-18(2)16-20)30-21-10-5-6-11-22(21)33(25)27/h5-16H,1-4H3
InChIKeyVLLLQKQFCSPJFQ-UHFFFAOYSA-N
XLogP4.99
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione with MolForge

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Related Compounds

17-(4-methoxyphenyl)-12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
CID 5014912
12,14-dimethyl-17-(4-methylphenyl)-9-propyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
CID 5014915
12,14-dimethyl-17-(4-methylphenyl)-9-(phenoxymethyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
CID 5014918
5-methyl-2-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 123753360
3-(3-methylphenyl)-1-prop-2-enylquinoxalin-2-one
CID 158009502
6-ethyl-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 663566
6-(2-aminophenyl)-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2023561
3,5-dimethyl-8-(3-methylphenyl)-13-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044443
6-(2,4-dimethylphenyl)-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2009447
2,3-dimethyl-1-phenylimidazo[1,2-a]benzimidazole
CID 158748738
3,5-dimethyl-13-(3-methylphenyl)-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044429
9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614045

Frequently Asked Questions

What is the IUPAC name of 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The IUPAC name of 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (CID 5015181) is 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.
What is the SMILES notation for 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The canonical SMILES for 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4cccc(C)c4)nc4ccccc4n23)cc1.
What is the InChIKey of 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The InChIKey is VLLLQKQFCSPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2/c1-17-12-14-19(15-13-17)25-23-26(31(3)29(35)32(4)28(23)34)27-24(20-9-7-8-18(2)16-20)30-21-10-5-6-11-22(21)33(25)27/h5-16H,1-4H3.
What are the key properties of 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione has a molecular weight of 460.54 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-9-(3-methylphenyl)-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is sourced from PubChem (CID 5015181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).