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

C61H39N3S — CID 142294258

IUPAC2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5cccc(-c6cccc(-c7cccc8sc9cc%10ccccc%10cc9c78)c6)c5)c4)n3)c2)cc1
InChIInChI=1S/C61H39N3S/c1-3-15-40(16-4-1)42-21-11-28-51(35-42)59-62-60(52-29-12-22-43(36-52)41-17-5-2-6-18-41)64-61(63-59)53-30-13-26-47(37-53)45-24-9-23-44(33-45)46-25-10-27-50(34-46)54-31-14-32-56-58(54)55-38-48-19-7-8-20-49(48)39-57(55)65-56/h1-39H
InChIKeyAAJXFXYSRQMSSK-UHFFFAOYSA-N
MW846.07 g/mol
LogP16.73
Rot. Bonds8

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

2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 142294258) has the molecular formula C61H39N3S and a molecular weight of 846.07 g/mol. Its IUPAC name is 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID142294258
Molecular FormulaC61H39N3S
Molecular Weight846.07 g/mol
Exact Mass845.29
IUPAC Name2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5cccc(-c6cccc(-c7cccc8sc9cc%10ccccc%10cc9c78)c6)c5)c4)n3)c2)cc1
InChIInChI=1S/C61H39N3S/c1-3-15-40(16-4-1)42-21-11-28-51(35-42)59-62-60(52-29-12-22-43(36-52)41-17-5-2-6-18-41)64-61(63-59)53-30-13-26-47(37-53)45-24-9-23-44(33-45)46-25-10-27-50(34-46)54-31-14-32-56-58(54)55-38-48-19-7-8-20-49(48)39-57(55)65-56/h1-39H
InChIKeyAAJXFXYSRQMSSK-UHFFFAOYSA-N
XLogP16.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.07
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
2,4-diphenyl-6-[3-(11-thiahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)phenyl]-1,3,5-triazine
CID 166848406
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
2-(3-dibenzothiophen-1-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942551
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-[3-(9-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 170214084
7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
CID 154600957
2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166933840
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2,4-bis(3-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139304118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 142294258) is 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5cccc(-c6cccc(-c7cccc8sc9cc%10ccccc%10cc9c78)c6)c5)c4)n3)c2)cc1.
What is the InChIKey of 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is AAJXFXYSRQMSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3S/c1-3-15-40(16-4-1)42-21-11-28-51(35-42)59-62-60(52-29-12-22-43(36-52)41-17-5-2-6-18-41)64-61(63-59)53-30-13-26-47(37-53)45-24-9-23-44(33-45)46-25-10-27-50(34-46)54-31-14-32-56-58(54)55-38-48-19-7-8-20-49(48)39-57(55)65-56/h1-39H.
What are the key properties of 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 846.07 g/mol, XLogP of 16.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 142294258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).