1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole

C66H50N6 — CID 89203630

IUPAC1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole
SMILESCc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C)cc5)cc4)n(-c4cccc5c(-n6nc(-c7ccc(-c8ccc(C)cc8)cc7)nc6-c6ccc(-c7ccc(C)cc7)cc6)cccc45)n3)cc2)cc1
InChIInChI=1S/C66H50N6/c1-43-11-19-47(20-12-43)51-27-35-55(36-28-51)63-67-65(57-39-31-53(32-40-57)49-23-15-45(3)16-24-49)71(69-63)61-9-5-8-60-59(61)7-6-10-62(60)72-66(58-41-33-54(34-42-58)50-25-17-46(4)18-26-50)68-64(70-72)56-37-29-52(30-38-56)48-21-13-44(2)14-22-48/h5-42H,1-4H3
InChIKeyNRBBFADUORDXLY-UHFFFAOYSA-N
MW927.17 g/mol
LogP16.57
Rot. Bonds10

About 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole

1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole (PubChem CID 89203630) has the molecular formula C66H50N6 and a molecular weight of 927.17 g/mol. Its IUPAC name is 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole
PubChem CID89203630
Molecular FormulaC66H50N6
Molecular Weight927.17 g/mol
Exact Mass926.41
IUPAC Name1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole
SMILESCc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C)cc5)cc4)n(-c4cccc5c(-n6nc(-c7ccc(-c8ccc(C)cc8)cc7)nc6-c6ccc(-c7ccc(C)cc7)cc6)cccc45)n3)cc2)cc1
InChIInChI=1S/C66H50N6/c1-43-11-19-47(20-12-43)51-27-35-55(36-28-51)63-67-65(57-39-31-53(32-40-57)49-23-15-45(3)16-24-49)71(69-63)61-9-5-8-60-59(61)7-6-10-62(60)72-66(58-41-33-54(34-42-58)50-25-17-46(4)18-26-50)68-64(70-72)56-37-29-52(30-38-56)48-21-13-44(2)14-22-48/h5-42H,1-4H3
InChIKeyNRBBFADUORDXLY-UHFFFAOYSA-N
XLogP16.57
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.17
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole (CID 89203630) is 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole is Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C)cc5)cc4)n(-c4cccc5c(-n6nc(-c7ccc(-c8ccc(C)cc8)cc7)nc6-c6ccc(-c7ccc(C)cc7)cc6)cccc45)n3)cc2)cc1.
What is the InChIKey of 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole?
The InChIKey is NRBBFADUORDXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N6/c1-43-11-19-47(20-12-43)51-27-35-55(36-28-51)63-67-65(57-39-31-53(32-40-57)49-23-15-45(3)16-24-49)71(69-63)61-9-5-8-60-59(61)7-6-10-62(60)72-66(58-41-33-54(34-42-58)50-25-17-46(4)18-26-50)68-64(70-72)56-37-29-52(30-38-56)48-21-13-44(2)14-22-48/h5-42H,1-4H3.
What are the key properties of 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole?
1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole has a molecular weight of 927.17 g/mol, XLogP of 16.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazol-1-yl]naphthalen-1-yl]-3,5-bis[4-(4-methylphenyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 89203630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).