17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C26H18N6O — CID 6889903

IUPAC17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3)cnc21
InChIInChI=1S/C26H18N6O/c1-17-9-5-6-10-18(17)15-28-32-24-22(23-25(32)30-21-14-8-7-13-20(21)29-23)26(33)31(16-27-24)19-11-3-2-4-12-19/h2-16H,1H3/b28-15+
InChIKeyXYOGRZOGXZPNKM-RWPZCVJISA-N
MW430.47 g/mol
LogP4.47
Rot. Bonds3

About 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 6889903) has the molecular formula C26H18N6O and a molecular weight of 430.47 g/mol. Its IUPAC name is 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID6889903
Molecular FormulaC26H18N6O
Molecular Weight430.47 g/mol
Exact Mass430.15
IUPAC Name17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3)cnc21
InChIInChI=1S/C26H18N6O/c1-17-9-5-6-10-18(17)15-28-32-24-22(23-25(32)30-21-14-8-7-13-20(21)29-23)26(33)31(16-27-24)19-11-3-2-4-12-19/h2-16H,1H3/b28-15+
InChIKeyXYOGRZOGXZPNKM-RWPZCVJISA-N
XLogP4.47
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 6889903) is 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3)cnc21.
What is the InChIKey of 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is XYOGRZOGXZPNKM-RWPZCVJISA-N. The full InChI is InChI=1S/C26H18N6O/c1-17-9-5-6-10-18(17)15-28-32-24-22(23-25(32)30-21-14-8-7-13-20(21)29-23)26(33)31(16-27-24)19-11-3-2-4-12-19/h2-16H,1H3/b28-15+.
What are the key properties of 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 430.47 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 6889903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).