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

C46H44N12 — CID 134843995

IUPAC1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole
SMILESCn1cc(-c2ccc(C34CC5(c6ccc(-c7cnnn7C)cc6)CC(c6ccc(-c7cnnn7C)cc6)(C3)CC(c3ccc(-c6cnnn6C)cc3)(C4)C5)cc2)nn1
InChIInChI=1S/C46H44N12/c1-55-24-39(50-54-55)31-5-13-35(14-6-31)43-25-44(36-15-7-32(8-16-36)40-21-47-51-56(40)2)28-45(26-43,37-17-9-33(10-18-37)41-22-48-52-57(41)3)30-46(27-43,29-44)38-19-11-34(12-20-38)42-23-49-53-58(42)4/h5-24H,25-30H2,1-4H3
InChIKeyCHVIHSPDRSAGJF-UHFFFAOYSA-N
MW764.94 g/mol
LogP7.30
Rot. Bonds8

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

1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole (PubChem CID 134843995) has the molecular formula C46H44N12 and a molecular weight of 764.94 g/mol. Its IUPAC name is 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole.

Molecular Properties

Compound Name1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole
PubChem CID134843995
Molecular FormulaC46H44N12
Molecular Weight764.94 g/mol
Exact Mass764.38
IUPAC Name1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole
SMILESCn1cc(-c2ccc(C34CC5(c6ccc(-c7cnnn7C)cc6)CC(c6ccc(-c7cnnn7C)cc6)(C3)CC(c3ccc(-c6cnnn6C)cc3)(C4)C5)cc2)nn1
InChIInChI=1S/C46H44N12/c1-55-24-39(50-54-55)31-5-13-35(14-6-31)43-25-44(36-15-7-32(8-16-36)40-21-47-51-56(40)2)28-45(26-43,37-17-9-33(10-18-37)41-22-48-52-57(41)3)30-46(27-43,29-44)38-19-11-34(12-20-38)42-23-49-53-58(42)4/h5-24H,25-30H2,1-4H3
InChIKeyCHVIHSPDRSAGJF-UHFFFAOYSA-N
XLogP7.30
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine
CID 71741201
1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine
CID 71741202
1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine
CID 71741203
9-[[1-[[4-[4-[[4-(Carbazol-9-ylmethyl)triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]methyl]carbazole
CID 155544405
9-[[1-[[4-[[4-(Carbazol-9-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methyl]carbazole
CID 155551077
(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propan-1-amine
CID 45483275
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole
CID 44511354
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
CID 44583480
CID 45483270
CID 45483270
1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]propyl]-4-phenethyl-triazole
CID 45483271
CID 45483272
CID 45483272
(1S)-2-methyl-1-[1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]propan-1-amine
CID 45483276

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole?
The IUPAC name of 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole (CID 134843995) is 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole.
What is the SMILES notation for 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole?
The canonical SMILES for 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole is Cn1cc(-c2ccc(C34CC5(c6ccc(-c7cnnn7C)cc6)CC(c6ccc(-c7cnnn7C)cc6)(C3)CC(c3ccc(-c6cnnn6C)cc3)(C4)C5)cc2)nn1.
What is the InChIKey of 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole?
The InChIKey is CHVIHSPDRSAGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N12/c1-55-24-39(50-54-55)31-5-13-35(14-6-31)43-25-44(36-15-7-32(8-16-36)40-21-47-51-56(40)2)28-45(26-43,37-17-9-33(10-18-37)41-22-48-52-57(41)3)30-46(27-43,29-44)38-19-11-34(12-20-38)42-23-49-53-58(42)4/h5-24H,25-30H2,1-4H3.
What are the key properties of 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole?
1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole has a molecular weight of 764.94 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole is sourced from PubChem (CID 134843995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).