8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

C26H17N3OS — CID 2384052

IUPAC8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1ccc(-c2nn3c(=O)c4cc(-c5ccccc5)sc4nc3c3ccccc23)cc1
InChIInChI=1S/C26H17N3OS/c1-16-11-13-18(14-12-16)23-19-9-5-6-10-20(19)24-27-25-21(26(30)29(24)28-23)15-22(31-25)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyVCOGQSPEJWUUOZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP6.10
Rot. Bonds2

About 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (PubChem CID 2384052) has the molecular formula C26H17N3OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.

Molecular Properties

Compound Name8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
PubChem CID2384052
Molecular FormulaC26H17N3OS
Molecular Weight419.51 g/mol
Exact Mass419.11
IUPAC Name8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1ccc(-c2nn3c(=O)c4cc(-c5ccccc5)sc4nc3c3ccccc23)cc1
InChIInChI=1S/C26H17N3OS/c1-16-11-13-18(14-12-16)23-19-9-5-6-10-20(19)24-27-25-21(26(30)29(24)28-23)15-22(31-25)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyVCOGQSPEJWUUOZ-UHFFFAOYSA-N
XLogP6.10
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The IUPAC name of 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (CID 2384052) is 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.
What is the SMILES notation for 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The canonical SMILES for 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is Cc1ccc(-c2nn3c(=O)c4cc(-c5ccccc5)sc4nc3c3ccccc23)cc1.
What is the InChIKey of 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The InChIKey is VCOGQSPEJWUUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3OS/c1-16-11-13-18(14-12-16)23-19-9-5-6-10-20(19)24-27-25-21(26(30)29(24)28-23)15-22(31-25)17-7-3-2-4-8-17/h2-15H,1H3.
What are the key properties of 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one has a molecular weight of 419.51 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is sourced from PubChem (CID 2384052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).