4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole

C92H60BBrN6O2 — CID 161383522

IUPAC4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole
SMILESBrc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.OB(O)c1ccc2ccc3c(-c4ccc5ccccc5c4)ccc4ccc1c2c43.c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4ccc5c(-c6ccc7ccccc7c6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C46H29N3.C26H17BO2.C20H14BrN3/c1-3-10-34(11-4-1)45-47-48-46(35-12-5-2-6-13-35)49(45)38-23-17-31(18-24-38)39-25-19-32-22-28-42-40(26-20-33-21-27-41(39)43(32)44(33)42)37-16-15-30-9-7-8-14-36(30)29-37;28-27(29)24-14-10-18-8-12-22-21(11-7-17-9-13-23(24)26(18)25(17)22)20-6-5-16-3-1-2-4-19(16)15-20;21-17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)22-23-20(24)16-9-5-2-6-10-16/h1-29H;1-15,28-29H;1-14H
InChIKeyVSANIJKHWQHWEL-UHFFFAOYSA-N
MW1372.25 g/mol
LogP22.43
Rot. Bonds10

About 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole

4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole (PubChem CID 161383522) has the molecular formula C92H60BBrN6O2 and a molecular weight of 1372.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole
PubChem CID161383522
Molecular FormulaC92H60BBrN6O2
Molecular Weight1372.25 g/mol
Exact Mass1370.41
IUPAC Name4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole
SMILESBrc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.OB(O)c1ccc2ccc3c(-c4ccc5ccccc5c4)ccc4ccc1c2c43.c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4ccc5c(-c6ccc7ccccc7c6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C46H29N3.C26H17BO2.C20H14BrN3/c1-3-10-34(11-4-1)45-47-48-46(35-12-5-2-6-13-35)49(45)38-23-17-31(18-24-38)39-25-19-32-22-28-42-40(26-20-33-21-27-41(39)43(32)44(33)42)37-16-15-30-9-7-8-14-36(30)29-37;28-27(29)24-14-10-18-8-12-22-21(11-7-17-9-13-23(24)26(18)25(17)22)20-6-5-16-3-1-2-4-19(16)15-20;21-17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)22-23-20(24)16-9-5-2-6-10-16/h1-29H;1-15,28-29H;1-14H
InChIKeyVSANIJKHWQHWEL-UHFFFAOYSA-N
XLogP22.43
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001372.25
LogP ≤ 522.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole with MolForge

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Related Compounds

3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole
CID 162088140
6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene
CID 158602938
9-[3-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-(8-naphthalen-2-ylpyren-1-yl)phenyl]carbazole;9-[3-(6-phenylpyren-1-yl)phenyl]carbazole
CID 160792996
[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
CID 118992312
1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid
CID 161047613
1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid
CID 158407043
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
4-naphthalen-2-yl-3,5-diphenyl-1,2,4-triazole
CID 12778947
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;deuteride;dibenzothiophen-4-ylboronic acid;4-(4-dibenzothiophen-4-ylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 158499338
2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid
CID 158748716
1-(6-bromonaphthalen-2-yl)pyrene
CID 58894948
4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole
CID 142701553

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole?
The IUPAC name of 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole (CID 161383522) is 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole is Brc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.OB(O)c1ccc2ccc3c(-c4ccc5ccccc5c4)ccc4ccc1c2c43.c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4ccc5c(-c6ccc7ccccc7c6)ccc6ccc3c4c65)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole?
The InChIKey is VSANIJKHWQHWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3.C26H17BO2.C20H14BrN3/c1-3-10-34(11-4-1)45-47-48-46(35-12-5-2-6-13-35)49(45)38-23-17-31(18-24-38)39-25-19-32-22-28-42-40(26-20-33-21-27-41(39)43(32)44(33)42)37-16-15-30-9-7-8-14-36(30)29-37;28-27(29)24-14-10-18-8-12-22-21(11-7-17-9-13-23(24)26(18)25(17)22)20-6-5-16-3-1-2-4-19(16)15-20;21-17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)22-23-20(24)16-9-5-2-6-10-16/h1-29H;1-15,28-29H;1-14H.
What are the key properties of 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole?
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole has a molecular weight of 1372.25 g/mol, XLogP of 22.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 161383522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).