3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole

C38H33N3O — CID 58518724

IUPAC3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole
SMILESCCc1cc(CC)c2oc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(CC)cc3c2c1
InChIInChI=1S/C38H33N3O/c1-4-25-21-27(6-3)35-33(23-25)34-24-26(5-2)22-32(36(34)42-35)28-17-19-30(20-18-28)38-40-39-37(29-13-9-7-10-14-29)41(38)31-15-11-8-12-16-31/h7-24H,4-6H2,1-3H3
InChIKeyZSLMUAWDSACRMT-UHFFFAOYSA-N
MW547.70 g/mol
LogP9.85
Rot. Bonds7

About 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole

3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole (PubChem CID 58518724) has the molecular formula C38H33N3O and a molecular weight of 547.70 g/mol. Its IUPAC name is 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole
PubChem CID58518724
Molecular FormulaC38H33N3O
Molecular Weight547.70 g/mol
Exact Mass547.26
IUPAC Name3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole
SMILESCCc1cc(CC)c2oc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(CC)cc3c2c1
InChIInChI=1S/C38H33N3O/c1-4-25-21-27(6-3)35-33(23-25)34-24-26(5-2)22-32(36(34)42-35)28-17-19-30(20-18-28)38-40-39-37(29-13-9-7-10-14-29)41(38)31-15-11-8-12-16-31/h7-24H,4-6H2,1-3H3
InChIKeyZSLMUAWDSACRMT-UHFFFAOYSA-N
XLogP9.85
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diphenyl-5-[4-(2,6,8-triethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
CID 58518693
3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518677
5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228491
2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-(4-ethylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
CID 157458511
9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-3,6-dipropylcarbazole
CID 59844968
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
3-(4-dibenzofuran-4-ylphenyl)-5-naphthalen-1-yl-4-phenyl-1,2,4-triazole
CID 58518643
9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-3-ethyl-6-propan-2-ylcarbazole
CID 71050650
3-[4-[3-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine
CID 59266244
3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
CID 58518654
3,6-dibutyl-9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]carbazole
CID 59845057
2-phenyl-5-[4-[3-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-4-yl]phenyl]-1,3,4-oxadiazole
CID 58692859

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole (CID 58518724) is 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole is CCc1cc(CC)c2oc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(CC)cc3c2c1.
What is the InChIKey of 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole?
The InChIKey is ZSLMUAWDSACRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O/c1-4-25-21-27(6-3)35-33(23-25)34-24-26(5-2)22-32(36(34)42-35)28-17-19-30(20-18-28)38-40-39-37(29-13-9-7-10-14-29)41(38)31-15-11-8-12-16-31/h7-24H,4-6H2,1-3H3.
What are the key properties of 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole?
3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole has a molecular weight of 547.70 g/mol, XLogP of 9.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-5-[4-(2,6,8-triethyldibenzofuran-4-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 58518724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).