3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one

C27H18N4O — CID 46227219

IUPAC3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
SMILESCc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5ccccc5nc4c23)cc1
InChIInChI=1S/C27H18N4O/c1-17-11-13-18(14-12-17)21-15-23(19-7-3-2-4-8-19)29-25-24(21)26-30-22-10-6-5-9-20(22)27(32)31(26)16-28-25/h2-16H,1H3
InChIKeyGMXAOJAPHISCOV-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.43
Rot. Bonds2

About 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one

3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one (PubChem CID 46227219) has the molecular formula C27H18N4O and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
PubChem CID46227219
Molecular FormulaC27H18N4O
Molecular Weight414.47 g/mol
Exact Mass414.15
IUPAC Name3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
SMILESCc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5ccccc5nc4c23)cc1
InChIInChI=1S/C27H18N4O/c1-17-11-13-18(14-12-17)21-15-23(19-7-3-2-4-8-19)29-25-24(21)26-30-22-10-6-5-9-20(22)27(32)31(26)16-28-25/h2-16H,1H3
InChIKeyGMXAOJAPHISCOV-UHFFFAOYSA-N
XLogP5.43
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The IUPAC name of 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one (CID 46227219) is 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one.
What is the SMILES notation for 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The canonical SMILES for 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one is Cc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5ccccc5nc4c23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The InChIKey is GMXAOJAPHISCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O/c1-17-11-13-18(14-12-17)21-15-23(19-7-3-2-4-8-19)29-25-24(21)26-30-22-10-6-5-9-20(22)27(32)31(26)16-28-25/h2-16H,1H3.
What are the key properties of 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one has a molecular weight of 414.47 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one is sourced from PubChem (CID 46227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).