3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole

C36H23N3S — CID 58518696

IUPAC3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccc4ccc(-c5cccc6c5sc5ccccc56)cc4c3)n2-c2ccccc2)cc1
InChIInChI=1S/C36H23N3S/c1-3-10-25(11-4-1)35-37-38-36(39(35)29-12-5-2-6-13-29)27-21-19-24-18-20-26(22-28(24)23-27)30-15-9-16-32-31-14-7-8-17-33(31)40-34(30)32/h1-23H
InChIKeyLJTJJLMKUBVPRB-UHFFFAOYSA-N
MW529.67 g/mol
LogP9.79
Rot. Bonds4

About 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole

3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole (PubChem CID 58518696) has the molecular formula C36H23N3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole
PubChem CID58518696
Molecular FormulaC36H23N3S
Molecular Weight529.67 g/mol
Exact Mass529.16
IUPAC Name3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccc4ccc(-c5cccc6c5sc5ccccc56)cc4c3)n2-c2ccccc2)cc1
InChIInChI=1S/C36H23N3S/c1-3-10-25(11-4-1)35-37-38-36(39(35)29-12-5-2-6-13-29)27-21-19-24-18-20-26(22-28(24)23-27)30-15-9-16-32-31-14-7-8-17-33(31)40-34(30)32/h1-23H
InChIKeyLJTJJLMKUBVPRB-UHFFFAOYSA-N
XLogP9.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518733
2-[4-(6-dibenzothiophen-4-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 164736793
2-(3-dibenzothiophen-4-ylphenyl)-1-phenyl-5,6-dihydrobenzimidazole
CID 164976500
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-dibenzothiophen-4-yl-4-[4-(7-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441660
3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518659
3-dibenzothiophen-4-yl-6-naphthalen-1-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-6-naphthalen-2-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 160992916
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441659
5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene
CID 134428349
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103

Frequently Asked Questions

What is the IUPAC name of 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole (CID 58518696) is 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole is c1ccc(-c2nnc(-c3ccc4ccc(-c5cccc6c5sc5ccccc56)cc4c3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole?
The InChIKey is LJTJJLMKUBVPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3S/c1-3-10-25(11-4-1)35-37-38-36(39(35)29-12-5-2-6-13-29)27-21-19-24-18-20-26(22-28(24)23-27)30-15-9-16-32-31-14-7-8-17-33(31)40-34(30)32/h1-23H.
What are the key properties of 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole?
3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole has a molecular weight of 529.67 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 58518696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).