17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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

C31H28N6O — CID 6890514

IUPAC17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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
SMILESCC(C)(C)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)cc1
InChIInChI=1S/C31H28N6O/c1-31(2,3)23-15-13-22(14-16-23)19-33-37-28-26(27-29(37)35-25-12-8-7-11-24(25)34-27)30(38)36(20-32-28)18-17-21-9-5-4-6-10-21/h4-16,19-20H,17-18H2,1-3H3/b33-19+
InChIKeyFXFDCVVHFVHHQV-HNSNBQBZSA-N
MW500.61 g/mol
LogP5.72
Rot. Bonds5

About 17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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 6890514) has the molecular formula C31H28N6O and a molecular weight of 500.61 g/mol. Its IUPAC name is 17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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 CID6890514
Molecular FormulaC31H28N6O
Molecular Weight500.61 g/mol
Exact Mass500.23
IUPAC Name17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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
SMILESCC(C)(C)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)cc1
InChIInChI=1S/C31H28N6O/c1-31(2,3)23-15-13-22(14-16-23)19-33-37-28-26(27-29(37)35-25-12-8-7-11-24(25)34-27)30(38)36(20-32-28)18-17-21-9-5-4-6-10-21/h4-16,19-20H,17-18H2,1-3H3/b33-19+
InChIKeyFXFDCVVHFVHHQV-HNSNBQBZSA-N
XLogP5.72
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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 6890514) is 17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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 CC(C)(C)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)cc1.
What is the InChIKey of 17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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 FXFDCVVHFVHHQV-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H28N6O/c1-31(2,3)23-15-13-22(14-16-23)19-33-37-28-26(27-29(37)35-25-12-8-7-11-24(25)34-27)30(38)36(20-32-28)18-17-21-9-5-4-6-10-21/h4-16,19-20H,17-18H2,1-3H3/b33-19+.
What are the key properties of 17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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 500.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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 6890514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).