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

C43H27N3S — CID 134430175

IUPAC2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6ccc7sc8ccccc8c7c6c5)c4)c3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-3-11-29(12-4-1)41-44-42(30-13-5-2-6-14-30)46-43(45-41)35-18-10-17-33(26-35)31-15-9-16-32(25-31)34-22-21-28-23-24-39-40(37(28)27-34)36-19-7-8-20-38(36)47-39/h1-27H
InChIKeySHKLQZOSMDFMTP-UHFFFAOYSA-N
MW617.78 g/mol
LogP11.73
Rot. Bonds5

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

2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 134430175) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID134430175
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6ccc7sc8ccccc8c7c6c5)c4)c3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-3-11-29(12-4-1)41-44-42(30-13-5-2-6-14-30)46-43(45-41)35-18-10-17-33(26-35)31-15-9-16-32(25-31)34-22-21-28-23-24-39-40(37(28)27-34)36-19-7-8-20-38(36)47-39/h1-27H
InChIKeySHKLQZOSMDFMTP-UHFFFAOYSA-N
XLogP11.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 161440420
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
CID 166042775
2-[4-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171402433
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 134430175) is 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6ccc7sc8ccccc8c7c6c5)c4)c3)n2)cc1.
What is the InChIKey of 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SHKLQZOSMDFMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c1-3-11-29(12-4-1)41-44-42(30-13-5-2-6-14-30)46-43(45-41)35-18-10-17-33(26-35)31-15-9-16-32(25-31)34-22-21-28-23-24-39-40(37(28)27-34)36-19-7-8-20-38(36)47-39/h1-27H.
What are the key properties of 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 617.78 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 134430175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).