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

C31H18ClN3S — CID 164707659

IUPAC2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine
SMILESClc1ccc2c(c1)sc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c12
InChIInChI=1S/C31H18ClN3S/c32-21-15-16-24-26(17-21)36-27-18-25(22-13-7-8-14-23(22)28(24)27)31-34-29(19-9-3-1-4-10-19)33-30(35-31)20-11-5-2-6-12-20/h1-18H
InChIKeyCCSIBGDPTLATMC-UHFFFAOYSA-N
MW500.03 g/mol
LogP9.05
Rot. Bonds3

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

2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 164707659) has the molecular formula C31H18ClN3S and a molecular weight of 500.03 g/mol. Its IUPAC name is 2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID164707659
Molecular FormulaC31H18ClN3S
Molecular Weight500.03 g/mol
Exact Mass499.09
IUPAC Name2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine
SMILESClc1ccc2c(c1)sc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c12
InChIInChI=1S/C31H18ClN3S/c32-21-15-16-24-26(17-21)36-27-18-25(22-13-7-8-14-23(22)28(24)27)31-34-29(19-9-3-1-4-10-19)33-30(35-31)20-11-5-2-6-12-20/h1-18H
InChIKeyCCSIBGDPTLATMC-UHFFFAOYSA-N
XLogP9.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.03
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine
CID 146660995
2-naphthalen-2-yl-4-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164707834
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127
2-[4-(4-chlorophenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166916860
2-phenyl-4-(4-phenylphenyl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)-1,3,5-triazine
CID 166846572
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine
CID 154600386
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole
CID 154968575

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine (CID 164707659) is 2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine is Clc1ccc2c(c1)sc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c12.
What is the InChIKey of 2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is CCSIBGDPTLATMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18ClN3S/c32-21-15-16-24-26(17-21)36-27-18-25(22-13-7-8-14-23(22)28(24)27)31-34-29(19-9-3-1-4-10-19)33-30(35-31)20-11-5-2-6-12-20/h1-18H.
What are the key properties of 2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine?
2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 500.03 g/mol, XLogP of 9.05, 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-5-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164707659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).