4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole

C24H21N3 — CID 71612772

IUPAC4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole
SMILESc1ccc(-c2cn(-c3cc4ccc3CCc3ccc(cc3)CC4)nn2)cc1
InChIInChI=1S/C24H21N3/c1-2-4-21(5-3-1)23-17-27(26-25-23)24-16-20-11-10-18-6-8-19(9-7-18)12-14-22(24)15-13-20/h1-9,13,15-17H,10-12,14H2
InChIKeyPBOIJMWGHYBZAQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.82
Rot. Bonds2

About 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole

4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole (PubChem CID 71612772) has the molecular formula C24H21N3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole.

Molecular Properties

Compound Name4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole
PubChem CID71612772
Molecular FormulaC24H21N3
Molecular Weight351.45 g/mol
Exact Mass351.17
IUPAC Name4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole
SMILESc1ccc(-c2cn(-c3cc4ccc3CCc3ccc(cc3)CC4)nn2)cc1
InChIInChI=1S/C24H21N3/c1-2-4-21(5-3-1)23-17-27(26-25-23)24-16-20-11-10-18-6-8-19(9-7-18)12-14-22(24)15-13-20/h1-9,13,15-17H,10-12,14H2
InChIKeyPBOIJMWGHYBZAQ-UHFFFAOYSA-N
XLogP4.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole?
The IUPAC name of 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole (CID 71612772) is 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole.
What is the SMILES notation for 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole?
The canonical SMILES for 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole is c1ccc(-c2cn(-c3cc4ccc3CCc3ccc(cc3)CC4)nn2)cc1.
What is the InChIKey of 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole?
The InChIKey is PBOIJMWGHYBZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3/c1-2-4-21(5-3-1)23-17-27(26-25-23)24-16-20-11-10-18-6-8-19(9-7-18)12-14-22(24)15-13-20/h1-9,13,15-17H,10-12,14H2.
What are the key properties of 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole?
4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole has a molecular weight of 351.45 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)triazole is sourced from PubChem (CID 71612772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).