2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine

C41H25N3S — CID 166042775

IUPAC2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(c3)sc3ccc5ccccc5c34)n2)cc1
InChIInChI=1S/C41H25N3S/c1-2-10-29(11-3-1)39-42-40(30-17-14-27(15-18-30)32-19-16-26-8-4-5-12-31(26)24-32)44-41(43-39)33-20-22-35-37(25-33)45-36-23-21-28-9-6-7-13-34(28)38(35)36/h1-25H
InChIKeyVTGSZMKBRCHTHI-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.21
Rot. Bonds4

About 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine

2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 166042775) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
PubChem CID166042775
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(c3)sc3ccc5ccccc5c34)n2)cc1
InChIInChI=1S/C41H25N3S/c1-2-10-29(11-3-1)39-42-40(30-17-14-27(15-18-30)32-19-16-26-8-4-5-12-31(26)24-32)44-41(43-39)33-20-22-35-37(25-33)45-36-23-21-28-9-6-7-13-34(28)38(35)36/h1-25H
InChIKeyVTGSZMKBRCHTHI-UHFFFAOYSA-N
XLogP11.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2-naphthalen-2-yl-4-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164707834
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 162504462
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430175
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041
2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine
CID 167167244
2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176587942
2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine (CID 166042775) is 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(c3)sc3ccc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine?
The InChIKey is VTGSZMKBRCHTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-2-10-29(11-3-1)39-42-40(30-17-14-27(15-18-30)32-19-16-26-8-4-5-12-31(26)24-32)44-41(43-39)33-20-22-35-37(25-33)45-36-23-21-28-9-6-7-13-34(28)38(35)36/h1-25H.
What are the key properties of 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine?
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166042775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).