2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C53H33N3S — CID 164707411

IUPAC2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5sc6c(-c7ccc(-c8ccc9ccccc9c8)cc7)cccc6c5c5ccccc45)n3)c2)cc1
InChIInChI=1S/C53H33N3S/c1-3-13-34(14-4-1)40-19-11-20-42(32-40)52-54-51(38-16-5-2-6-17-38)55-53(56-52)47-33-48-49(45-22-10-9-21-44(45)47)46-24-12-23-43(50(46)57-48)37-28-25-36(26-29-37)41-30-27-35-15-7-8-18-39(35)31-41/h1-33H
InChIKeyYGQSTPMGEVJDHM-UHFFFAOYSA-N
MW743.94 g/mol
LogP14.55
Rot. Bonds6

About 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164707411) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID164707411
Molecular FormulaC53H33N3S
Molecular Weight743.94 g/mol
Exact Mass743.24
IUPAC Name2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5sc6c(-c7ccc(-c8ccc9ccccc9c8)cc7)cccc6c5c5ccccc45)n3)c2)cc1
InChIInChI=1S/C53H33N3S/c1-3-13-34(14-4-1)40-19-11-20-42(32-40)52-54-51(38-16-5-2-6-17-38)55-53(56-52)47-33-48-49(45-22-10-9-21-44(45)47)46-24-12-23-43(50(46)57-48)37-28-25-36(26-29-37)41-30-27-35-15-7-8-18-39(35)31-41/h1-33H
InChIKeyYGQSTPMGEVJDHM-UHFFFAOYSA-N
XLogP14.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-[3-(9-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 170214084
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808507
2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine
CID 164707738
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4,6-diphenyl-1,3,5-triazine;2-naphthalen-1-yl-4-phenyl-6-[10-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-1,3,5-triazine;2-phenyl-4-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 165012636
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-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
9-[4-[4-(8-naphthalen-2-ylnaphtho[2,1-b][1]benzothiol-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164707420
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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 164707411) is 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5sc6c(-c7ccc(-c8ccc9ccccc9c8)cc7)cccc6c5c5ccccc45)n3)c2)cc1.
What is the InChIKey of 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is YGQSTPMGEVJDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-3-13-34(14-4-1)40-19-11-20-42(32-40)52-54-51(38-16-5-2-6-17-38)55-53(56-52)47-33-48-49(45-22-10-9-21-44(45)47)46-24-12-23-43(50(46)57-48)37-28-25-36(26-29-37)41-30-27-35-15-7-8-18-39(35)31-41/h1-33H.
What are the key properties of 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 743.94 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164707411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).