2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine

C45H27N3S — CID 163642676

IUPAC2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc(-c4ccc5c(ccc6c7ccccc7sc56)c4)cc4ccccc34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-2-11-29(12-3-1)43-46-44(34-19-18-28-10-4-5-13-30(28)25-34)48-45(47-43)40-27-35(26-32-14-6-7-15-36(32)40)31-20-22-37-33(24-31)21-23-39-38-16-8-9-17-41(38)49-42(37)39/h1-27H
InChIKeyZBJVUXQQYCQJDH-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine

2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 163642676) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
PubChem CID163642676
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc(-c4ccc5c(ccc6c7ccccc7sc56)c4)cc4ccccc34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-2-11-29(12-3-1)43-46-44(34-19-18-28-10-4-5-13-30(28)25-34)48-45(47-43)40-27-35(26-32-14-6-7-15-36(32)40)31-20-22-37-33(24-31)21-23-39-38-16-8-9-17-41(38)49-42(37)39/h1-27H
InChIKeyZBJVUXQQYCQJDH-UHFFFAOYSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 176853898
2-naphthalen-2-yl-4-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-6-phenyl-1,3,5-triazine
CID 171757171
2-naphthalen-2-yl-4-(3-phenanthren-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 164981738
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441895
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177119517
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 139441907
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441659
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 161018088
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
2-naphthalen-1-yl-4-naphthalen-2-yl-6-(5-naphtho[1,2-b][1]benzofuran-5-ylnaphthalen-1-yl)-1,3,5-triazine;2-naphthalen-2-yl-4-(7-naphtho[1,2-b][1]benzofuran-2-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(7-naphtho[1,2-b][1]benzothiol-4-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine;2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 163736359
2-(3-dibenzothiophen-3-ylnaphthalen-1-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-(8-dibenzothiophen-2-ylnaphthalen-1-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-3-ylnaphthalen-1-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;2-(8-dibenzothiophen-2-ylnaphthalen-1-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 165036046
2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[7-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442042

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine (CID 163642676) is 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc(-c4ccc5c(ccc6c7ccccc7sc56)c4)cc4ccccc34)n2)cc1.
What is the InChIKey of 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is ZBJVUXQQYCQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-11-29(12-3-1)43-46-44(34-19-18-28-10-4-5-13-30(28)25-34)48-45(47-43)40-27-35(26-32-14-6-7-15-36(32)40)31-20-22-37-33(24-31)21-23-39-38-16-8-9-17-41(38)49-42(37)39/h1-27H.
What are the key properties of 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine?
2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163642676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).