2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one

C42H39NO4 — CID 101272462

IUPAC2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one
SMILESCc1ccc(C2(c3ccc(C)cc3)CC34CC(c5ccc(C)cc5)(c5ccc(C)cc5)OC3(OO2)N(C)c2ccccc2C4=O)cc1
InChIInChI=1S/C42H39NO4/c1-28-10-18-32(19-11-28)40(33-20-12-29(2)13-21-33)26-39-27-41(34-22-14-30(3)15-23-34,35-24-16-31(4)17-25-35)46-47-42(39,45-40)43(5)37-9-7-6-8-36(37)38(39)44/h6-25H,26-27H2,1-5H3
InChIKeyKYEUXGRNQZGZSR-UHFFFAOYSA-N
MW621.78 g/mol
LogP8.85
Rot. Bonds4

About 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one

2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one (PubChem CID 101272462) has the molecular formula C42H39NO4 and a molecular weight of 621.78 g/mol. Its IUPAC name is 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one.

Molecular Properties

Compound Name2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one
PubChem CID101272462
Molecular FormulaC42H39NO4
Molecular Weight621.78 g/mol
Exact Mass621.29
IUPAC Name2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one
SMILESCc1ccc(C2(c3ccc(C)cc3)CC34CC(c5ccc(C)cc5)(c5ccc(C)cc5)OC3(OO2)N(C)c2ccccc2C4=O)cc1
InChIInChI=1S/C42H39NO4/c1-28-10-18-32(19-11-28)40(33-20-12-29(2)13-21-33)26-39-27-41(34-22-14-30(3)15-23-34,35-24-16-31(4)17-25-35)46-47-42(39,45-40)43(5)37-9-7-6-8-36(37)38(39)44/h6-25H,26-27H2,1-5H3
InChIKeyKYEUXGRNQZGZSR-UHFFFAOYSA-N
XLogP8.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one?
The IUPAC name of 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one (CID 101272462) is 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one.
What is the SMILES notation for 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one?
The canonical SMILES for 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one is Cc1ccc(C2(c3ccc(C)cc3)CC34CC(c5ccc(C)cc5)(c5ccc(C)cc5)OC3(OO2)N(C)c2ccccc2C4=O)cc1.
What is the InChIKey of 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one?
The InChIKey is KYEUXGRNQZGZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO4/c1-28-10-18-32(19-11-28)40(33-20-12-29(2)13-21-33)26-39-27-41(34-22-14-30(3)15-23-34,35-24-16-31(4)17-25-35)46-47-42(39,45-40)43(5)37-9-7-6-8-36(37)38(39)44/h6-25H,26-27H2,1-5H3.
What are the key properties of 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one?
2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one has a molecular weight of 621.78 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-12,12,16,16-tetrakis(4-methylphenyl)-13,14,15-trioxa-2-azatetracyclo[8.4.3.01,10.03,8]heptadeca-3,5,7-trien-9-one is sourced from PubChem (CID 101272462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).