12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene

C26H19N5 — CID 44613560

IUPAC12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene
SMILESCc1ccc(-c2nnn3c(-c4ccc(C)cc4)cc4nc5ccccc5nc4c23)cc1
InChIInChI=1S/C26H19N5/c1-16-7-11-18(12-8-16)23-15-22-25(28-21-6-4-3-5-20(21)27-22)26-24(29-30-31(23)26)19-13-9-17(2)10-14-19/h3-15H,1-2H3
InChIKeySCIMFEDIWRVBOP-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.78
Rot. Bonds2

About 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene

12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene (PubChem CID 44613560) has the molecular formula C26H19N5 and a molecular weight of 401.47 g/mol. Its IUPAC name is 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene.

Molecular Properties

Compound Name12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene
PubChem CID44613560
Molecular FormulaC26H19N5
Molecular Weight401.47 g/mol
Exact Mass401.16
IUPAC Name12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene
SMILESCc1ccc(-c2nnn3c(-c4ccc(C)cc4)cc4nc5ccccc5nc4c23)cc1
InChIInChI=1S/C26H19N5/c1-16-7-11-18(12-8-16)23-15-22-25(28-21-6-4-3-5-20(21)27-22)26-24(29-30-31(23)26)19-13-9-17(2)10-14-19/h3-15H,1-2H3
InChIKeySCIMFEDIWRVBOP-UHFFFAOYSA-N
XLogP5.78
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene?
The IUPAC name of 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene (CID 44613560) is 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene.
What is the SMILES notation for 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene?
The canonical SMILES for 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene is Cc1ccc(-c2nnn3c(-c4ccc(C)cc4)cc4nc5ccccc5nc4c23)cc1.
What is the InChIKey of 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene?
The InChIKey is SCIMFEDIWRVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5/c1-16-7-11-18(12-8-16)23-15-22-25(28-21-6-4-3-5-20(21)27-22)26-24(29-30-31(23)26)19-13-9-17(2)10-14-19/h3-15H,1-2H3.
What are the key properties of 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene?
12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene has a molecular weight of 401.47 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16-bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene is sourced from PubChem (CID 44613560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).