2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine

C39H22ClN3S — CID 155040517

IUPAC2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
SMILESClc1ccc2c(sc3ccc4ccccc4c32)c1-c1nc(-c2ccc3ccccc3c2)nc(-c2cccc3ccccc23)n1
InChIInChI=1S/C39H22ClN3S/c40-32-20-19-31-34-29-14-6-4-10-25(29)18-21-33(34)44-36(31)35(32)39-42-37(27-17-16-23-8-1-2-11-26(23)22-27)41-38(43-39)30-15-7-12-24-9-3-5-13-28(24)30/h1-22H
InChIKeyRWTZWHWKZORFJO-UHFFFAOYSA-N
MW600.15 g/mol
LogP11.35
Rot. Bonds3

About 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine

2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 155040517) has the molecular formula C39H22ClN3S and a molecular weight of 600.15 g/mol. Its IUPAC name is 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
PubChem CID155040517
Molecular FormulaC39H22ClN3S
Molecular Weight600.15 g/mol
Exact Mass599.12
IUPAC Name2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
SMILESClc1ccc2c(sc3ccc4ccccc4c32)c1-c1nc(-c2ccc3ccccc3c2)nc(-c2cccc3ccccc23)n1
InChIInChI=1S/C39H22ClN3S/c40-32-20-19-31-34-29-14-6-4-10-25(29)18-21-33(34)44-36(31)35(32)39-42-37(27-17-16-23-8-1-2-11-26(23)22-27)41-38(43-39)30-15-7-12-24-9-3-5-13-28(24)30/h1-22H
InChIKeyRWTZWHWKZORFJO-UHFFFAOYSA-N
XLogP11.35
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.15
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorodibenzothiophen-4-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 155040144
2,4-dinaphthalen-1-yl-6-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 174244399
2,4-dinaphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
CID 163645443
2,4-dinaphthalen-1-yl-6-naphtho[2,1-b][1]benzothiol-2-yl-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-naphtho[2,1-b][1]benzothiol-4-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-naphtho[2,1-b][1]benzothiol-3-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphtho[2,1-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 159219658
11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane
CID 142570249
2-(3-chlorophenyl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 171469861
2-naphthalen-1-yl-4-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 174244397
2-(1-chlorodibenzothiophen-4-yl)-4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 155040137
9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-1-naphtho[2,1-b][1]benzothiol-8-ylcarbazole
CID 142570557
2-chloro-4-naphthalen-1-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 169039948
2-anthracen-2-yl-4-chloro-6-naphthalen-1-yl-1,3,5-triazine
CID 171598261
2-benzo[c]phenanthren-1-yl-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 159756305

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The IUPAC name of 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine (CID 155040517) is 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine is Clc1ccc2c(sc3ccc4ccccc4c32)c1-c1nc(-c2ccc3ccccc3c2)nc(-c2cccc3ccccc23)n1.
What is the InChIKey of 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The InChIKey is RWTZWHWKZORFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22ClN3S/c40-32-20-19-31-34-29-14-6-4-10-25(29)18-21-33(34)44-36(31)35(32)39-42-37(27-17-16-23-8-1-2-11-26(23)22-27)41-38(43-39)30-15-7-12-24-9-3-5-13-28(24)30/h1-22H.
What are the key properties of 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 600.15 g/mol, XLogP of 11.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 155040517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).