2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine

C37H22ClN3S — CID 154603772

IUPAC2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESClc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cc3ccccc3c3sc4cccc(-c5ccccc5)c4c23)n1
InChIInChI=1S/C37H22ClN3S/c38-37-40-35(27-17-9-16-25(21-27)23-11-3-1-4-12-23)39-36(41-37)30-22-26-15-7-8-18-29(26)34-33(30)32-28(19-10-20-31(32)42-34)24-13-5-2-6-14-24/h1-22H
InChIKeyXQJCXIDJXYXQKD-UHFFFAOYSA-N
MW576.12 g/mol
LogP10.71
Rot. Bonds4

About 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine

2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 154603772) has the molecular formula C37H22ClN3S and a molecular weight of 576.12 g/mol. Its IUPAC name is 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID154603772
Molecular FormulaC37H22ClN3S
Molecular Weight576.12 g/mol
Exact Mass575.12
IUPAC Name2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESClc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cc3ccccc3c3sc4cccc(-c5ccccc5)c4c23)n1
InChIInChI=1S/C37H22ClN3S/c38-37-40-35(27-17-9-16-25(21-27)23-11-3-1-4-12-23)39-36(41-37)30-22-26-15-7-8-18-29(26)34-33(30)32-28(19-10-20-31(32)42-34)24-13-5-2-6-14-24/h1-22H
InChIKeyXQJCXIDJXYXQKD-UHFFFAOYSA-N
XLogP10.71
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828340
2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845129
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 174310512
2-chloro-4-(8-naphthalen-1-yldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine;2-chloro-4-(7-phenanthren-9-yldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine;2-chloro-4-(9-phenyldibenzothiophen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(6-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 158906470
2-chloro-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-yl]-1,3,5-triazine
CID 138519538
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 134299574
2-chloro-4-dibenzothiophen-4-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 177278899
2-(3-dibenzothiophen-1-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942551
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-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942701

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 154603772) is 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine is Clc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cc3ccccc3c3sc4cccc(-c5ccccc5)c4c23)n1.
What is the InChIKey of 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is XQJCXIDJXYXQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22ClN3S/c38-37-40-35(27-17-9-16-25(21-27)23-11-3-1-4-12-23)39-36(41-37)30-22-26-15-7-8-18-29(26)34-33(30)32-28(19-10-20-31(32)42-34)24-13-5-2-6-14-24/h1-22H.
What are the key properties of 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 576.12 g/mol, XLogP of 10.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 154603772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).