4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole

C29H20Br2N4O2 — CID 134133667

IUPAC4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(Cc4nc(-c5ccc(Br)cc5)c(-c5ccc(Br)cc5)o4)nn3)ccc2c1
InChIInChI=1S/C29H20Br2N4O2/c1-36-25-13-8-20-14-22(3-2-21(20)15-25)26-16-35(34-33-26)17-27-32-28(18-4-9-23(30)10-5-18)29(37-27)19-6-11-24(31)12-7-19/h2-16H,17H2,1H3
InChIKeyYIWRJKNGPMPBLB-UHFFFAOYSA-N
MW616.31 g/mol
LogP8.00
Rot. Bonds6

About 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole

4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole (PubChem CID 134133667) has the molecular formula C29H20Br2N4O2 and a molecular weight of 616.31 g/mol. Its IUPAC name is 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole
PubChem CID134133667
Molecular FormulaC29H20Br2N4O2
Molecular Weight616.31 g/mol
Exact Mass614.00
IUPAC Name4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(Cc4nc(-c5ccc(Br)cc5)c(-c5ccc(Br)cc5)o4)nn3)ccc2c1
InChIInChI=1S/C29H20Br2N4O2/c1-36-25-13-8-20-14-22(3-2-21(20)15-25)26-16-35(34-33-26)17-27-32-28(18-4-9-23(30)10-5-18)29(37-27)19-6-11-24(31)12-7-19/h2-16H,17H2,1H3
InChIKeyYIWRJKNGPMPBLB-UHFFFAOYSA-N
XLogP8.00
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.31
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole (CID 134133667) is 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole is COc1ccc2cc(-c3cn(Cc4nc(-c5ccc(Br)cc5)c(-c5ccc(Br)cc5)o4)nn3)ccc2c1.
What is the InChIKey of 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole?
The InChIKey is YIWRJKNGPMPBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2N4O2/c1-36-25-13-8-20-14-22(3-2-21(20)15-25)26-16-35(34-33-26)17-27-32-28(18-4-9-23(30)10-5-18)29(37-27)19-6-11-24(31)12-7-19/h2-16H,17H2,1H3.
What are the key properties of 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole?
4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole has a molecular weight of 616.31 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 134133667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).