16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

C47H46N2O4 — CID 59685782

About 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (PubChem CID 59685782) has the molecular formula C47H46N2O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

Molecular Properties

• Compound Name: 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• PubChem CID: 59685782
• Molecular Formula: C47H46N2O4
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.35
• IUPAC Name: 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• SMILES: CCCCCCCCc1ccc(Oc2cc(Nc3c(C)ccc(C)c3C)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1C
• InChI: InChI=1S/C47H46N2O4/c1-6-7-8-9-10-12-17-32-24-25-34(26-30(32)4)53-38-27-37(48-43-29(3)23-22-28(2)31(43)5)40-41-39(35-20-15-16-21-36(35)46(40)51)42(47(52)49-44(38)41)45(50)33-18-13-11-14-19-33/h11,13-16,18-27,48H,6-10,12,17H2,1-5H3,(H,49,52)
• InChIKey: YPAXPVDZDMHMDX-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The IUPAC name of 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (CID 59685782) is 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

What is the SMILES notation for 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The canonical SMILES for 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is CCCCCCCCc1ccc(Oc2cc(Nc3c(C)ccc(C)c3C)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1C.

What is the InChIKey of 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The InChIKey is YPAXPVDZDMHMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O4/c1-6-7-8-9-10-12-17-32-24-25-34(26-30(32)4)53-38-27-37(48-43-29(3)23-22-28(2)31(43)5)40-41-39(35-20-15-16-21-36(35)46(40)51)42(47(52)49-44(38)41)45(50)33-18-13-11-14-19-33/h11,13-16,18-27,48H,6-10,12,17H2,1-5H3,(H,49,52).

What are the key properties of 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione has a molecular weight of 702.90 g/mol, XLogP of 11.64, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is sourced from PubChem (CID 59685782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).