6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene

C32H21N3 — CID 149023062

IUPAC6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene
SMILESc1ccc(-c2cn3ccc4c(-c5ccccc5)nc5c(-c6ccccc6)cccc5c4c3n2)cc1
InChIInChI=1S/C32H21N3/c1-4-11-22(12-5-1)25-17-10-18-26-29-27(30(34-31(25)26)24-15-8-3-9-16-24)19-20-35-21-28(33-32(29)35)23-13-6-2-7-14-23/h1-21H
InChIKeyQDVOBHRGBSQGHR-UHFFFAOYSA-N
MW447.54 g/mol
LogP8.04
Rot. Bonds3

About 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene

6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene (PubChem CID 149023062) has the molecular formula C32H21N3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene
PubChem CID149023062
Molecular FormulaC32H21N3
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Name6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene
SMILESc1ccc(-c2cn3ccc4c(-c5ccccc5)nc5c(-c6ccccc6)cccc5c4c3n2)cc1
InChIInChI=1S/C32H21N3/c1-4-11-22(12-5-1)25-17-10-18-26-29-27(30(34-31(25)26)24-15-8-3-9-16-24)19-20-35-21-28(33-32(29)35)23-13-6-2-7-14-23/h1-21H
InChIKeyQDVOBHRGBSQGHR-UHFFFAOYSA-N
XLogP8.04
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene?
The IUPAC name of 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene (CID 149023062) is 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene?
The canonical SMILES for 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene is c1ccc(-c2cn3ccc4c(-c5ccccc5)nc5c(-c6ccccc6)cccc5c4c3n2)cc1.
What is the InChIKey of 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene?
The InChIKey is QDVOBHRGBSQGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3/c1-4-11-22(12-5-1)25-17-10-18-26-29-27(30(34-31(25)26)24-15-8-3-9-16-24)19-20-35-21-28(33-32(29)35)23-13-6-2-7-14-23/h1-21H.
What are the key properties of 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene?
6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene has a molecular weight of 447.54 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 149023062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).