9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine

C42H28N4OS — CID 163655707

IUPAC9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
SMILESC1=C(c2cccc3c2sc2ccc4ccccc4c23)NCc2c1oc1cccc(C3=NC(c4ccccc4)NC(c4ccccc4)=N3)c21
InChIInChI=1S/C42H28N4OS/c1-3-12-26(13-4-1)40-44-41(27-14-5-2-6-15-27)46-42(45-40)31-19-10-20-34-37(31)32-24-43-33(23-35(32)47-34)29-17-9-18-30-38-28-16-8-7-11-25(28)21-22-36(38)48-39(29)30/h1-23,40,43H,24H2,(H,44,45,46)
InChIKeyIQAMPRKHIXUYCY-UHFFFAOYSA-N
MW636.78 g/mol
LogP10.05
Rot. Bonds4

About 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine

9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 163655707) has the molecular formula C42H28N4OS and a molecular weight of 636.78 g/mol. Its IUPAC name is 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
PubChem CID163655707
Molecular FormulaC42H28N4OS
Molecular Weight636.78 g/mol
Exact Mass636.20
IUPAC Name9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
SMILESC1=C(c2cccc3c2sc2ccc4ccccc4c23)NCc2c1oc1cccc(C3=NC(c4ccccc4)NC(c4ccccc4)=N3)c21
InChIInChI=1S/C42H28N4OS/c1-3-12-26(13-4-1)40-44-41(27-14-5-2-6-15-27)46-42(45-40)31-19-10-20-34-37(31)32-24-43-33(23-35(32)47-34)29-17-9-18-30-38-28-16-8-7-11-25(28)21-22-36(38)48-39(29)30/h1-23,40,43H,24H2,(H,44,45,46)
InChIKeyIQAMPRKHIXUYCY-UHFFFAOYSA-N
XLogP10.05
TPSA61.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

6-(4-naphthalen-2-ylphenyl)-4-naphtho[1,2-b][1]benzothiol-7-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 174310067
4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 167029732
2-dibenzofuran-3-yl-6-phenyl-4-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,2-dihydro-1,3,5-triazine
CID 175618024
9-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-6-naphthalen-2-yl-[1]benzofuro[3,2-b]pyridine
CID 166801972
2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170246939
12-[9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166701946
4-[4,6-bis(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156574841
4-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170246997
4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156574860
2-naphthalen-1-yl-4-phenyl-6-[4-[4-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 142453353
(2R)-2,6-diphenyl-4-[3-[8-(8-phenyldibenzothiophen-4-yl)dibenzofuran-1-yl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 166744213
2-cyclohexa-1,5-dien-1-yl-4-(6-naphtho[2,1-b][1]benzofuran-10-yldibenzothiophen-4-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 146951205

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine (CID 163655707) is 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine is C1=C(c2cccc3c2sc2ccc4ccccc4c23)NCc2c1oc1cccc(C3=NC(c4ccccc4)NC(c4ccccc4)=N3)c21.
What is the InChIKey of 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?
The InChIKey is IQAMPRKHIXUYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4OS/c1-3-12-26(13-4-1)40-44-41(27-14-5-2-6-15-27)46-42(45-40)31-19-10-20-34-37(31)32-24-43-33(23-35(32)47-34)29-17-9-18-30-38-28-16-8-7-11-25(28)21-22-36(38)48-39(29)30/h1-23,40,43H,24H2,(H,44,45,46).
What are the key properties of 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?
9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 636.78 g/mol, XLogP of 10.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphtho[2,1-b][1]benzothiol-8-yl-1,2-dihydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 163655707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).