4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole

C66H52N12 — CID 44521623

IUPAC4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole
SMILESc1ccc(-c2cn(-c3ccc(C45CC6(c7ccc(-n8cc(-c9ccccc9)nn8)cc7)CC(c7ccc(-n8cc(-c9ccccc9)nn8)cc7)(C4)CC(c4ccc(-n7cc(-c8ccccc8)nn7)cc4)(C5)C6)cc3)nn2)cc1
InChIInChI=1S/C66H52N12/c1-5-13-47(14-6-1)59-37-75(71-67-59)55-29-21-51(22-30-55)63-41-64(52-23-31-56(32-24-52)76-38-60(68-72-76)48-15-7-2-8-16-48)44-65(42-63,53-25-33-57(34-26-53)77-39-61(69-73-77)49-17-9-3-10-18-49)46-66(43-63,45-64)54-27-35-58(36-28-54)78-40-62(70-74-78)50-19-11-4-12-20-50/h1-40H,41-46H2
InChIKeyUFWKEKJNDGGWJN-UHFFFAOYSA-N
MW1013.23 g/mol
LogP13.11
Rot. Bonds12

About 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole

4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole (PubChem CID 44521623) has the molecular formula C66H52N12 and a molecular weight of 1013.23 g/mol. Its IUPAC name is 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole.

Molecular Properties

Compound Name4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole
PubChem CID44521623
Molecular FormulaC66H52N12
Molecular Weight1013.23 g/mol
Exact Mass1012.44
IUPAC Name4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole
SMILESc1ccc(-c2cn(-c3ccc(C45CC6(c7ccc(-n8cc(-c9ccccc9)nn8)cc7)CC(c7ccc(-n8cc(-c9ccccc9)nn8)cc7)(C4)CC(c4ccc(-n7cc(-c8ccccc8)nn7)cc4)(C5)C6)cc3)nn2)cc1
InChIInChI=1S/C66H52N12/c1-5-13-47(14-6-1)59-37-75(71-67-59)55-29-21-51(22-30-55)63-41-64(52-23-31-56(32-24-52)76-38-60(68-72-76)48-15-7-2-8-16-48)44-65(42-63,53-25-33-57(34-26-53)77-39-61(69-73-77)49-17-9-3-10-18-49)46-66(43-63,45-64)54-27-35-58(36-28-54)78-40-62(70-74-78)50-19-11-4-12-20-50/h1-40H,41-46H2
InChIKeyUFWKEKJNDGGWJN-UHFFFAOYSA-N
XLogP13.11
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.23
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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[4-(4-phenyltriazol-1-yl)phenyl]methanediol
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4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
CID 102418496
4-(4-bromophenyl)-1-phenyltriazole
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3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
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ethane;4-(1-phenyltriazol-4-yl)benzaldehyde
CID 91438948
5,10,15-triphenyl-20-[4-(4-phenyltriazol-1-yl)phenyl]-21,23-dihydroporphyrin
CID 136776816

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole?
The IUPAC name of 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole (CID 44521623) is 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole.
What is the SMILES notation for 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole?
The canonical SMILES for 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole is c1ccc(-c2cn(-c3ccc(C45CC6(c7ccc(-n8cc(-c9ccccc9)nn8)cc7)CC(c7ccc(-n8cc(-c9ccccc9)nn8)cc7)(C4)CC(c4ccc(-n7cc(-c8ccccc8)nn7)cc4)(C5)C6)cc3)nn2)cc1.
What is the InChIKey of 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole?
The InChIKey is UFWKEKJNDGGWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52N12/c1-5-13-47(14-6-1)59-37-75(71-67-59)55-29-21-51(22-30-55)63-41-64(52-23-31-56(32-24-52)76-38-60(68-72-76)48-15-7-2-8-16-48)44-65(42-63,53-25-33-57(34-26-53)77-39-61(69-73-77)49-17-9-3-10-18-49)46-66(43-63,45-64)54-27-35-58(36-28-54)78-40-62(70-74-78)50-19-11-4-12-20-50/h1-40H,41-46H2.
What are the key properties of 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole?
4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole has a molecular weight of 1013.23 g/mol, XLogP of 13.11, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole is sourced from PubChem (CID 44521623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).