2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane

C37H29N3S — CID 163997133

IUPAC2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccccc3)NC(c3cccc(-c4c5ccccc5cc5sc6ccccc6c45)c3)N2)cc1
InChIInChI=1S/C37H29N3S/c1-3-12-24(13-4-1)35-38-36(25-14-5-2-6-15-25)40-37(39-35)28-18-11-17-27(22-28)33-29-19-8-7-16-26(29)23-32-34(33)30-20-9-10-21-31(30)41-32/h1-23,35-40H
InChIKeyUFROUNZAFRFEDA-UHFFFAOYSA-N
MW547.73 g/mol
LogP9.05
Rot. Bonds4

About 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane

2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane (PubChem CID 163997133) has the molecular formula C37H29N3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane
PubChem CID163997133
Molecular FormulaC37H29N3S
Molecular Weight547.73 g/mol
Exact Mass547.21
IUPAC Name2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccccc3)NC(c3cccc(-c4c5ccccc5cc5sc6ccccc6c45)c3)N2)cc1
InChIInChI=1S/C37H29N3S/c1-3-12-24(13-4-1)35-38-36(25-14-5-2-6-15-25)40-37(39-35)28-18-11-17-27(22-28)33-29-19-8-7-16-26(29)23-32-34(33)30-20-9-10-21-31(30)41-32/h1-23,35-40H
InChIKeyUFROUNZAFRFEDA-UHFFFAOYSA-N
XLogP9.05
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane with MolForge

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Related Compounds

3-naphtho[3,2-b][1]benzothiol-11-ylphenol
CID 15481238
2-naphtho[3,2-b][1]benzothiol-11-yl-9H-carbazole
CID 146369031
4-naphtho[3,2-b][1]benzothiol-11-ylphenol
CID 10782388
11-(9-bromodibenzothiophen-2-yl)naphtho[2,3-b][1]benzothiole
CID 146663717
2-(7-naphtho[3,2-b][1]benzothiol-11-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741070
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597389
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
(4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate
CID 15481262
2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542016
14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190537
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane?
The IUPAC name of 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane (CID 163997133) is 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane.
What is the SMILES notation for 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane?
The canonical SMILES for 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccccc3)NC(c3cccc(-c4c5ccccc5cc5sc6ccccc6c45)c3)N2)cc1.
What is the InChIKey of 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane?
The InChIKey is UFROUNZAFRFEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3S/c1-3-12-24(13-4-1)35-38-36(25-14-5-2-6-15-25)40-37(39-35)28-18-11-17-27(22-28)33-29-19-8-7-16-26(29)23-32-34(33)30-20-9-10-21-31(30)41-32/h1-23,35-40H.
What are the key properties of 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane?
2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane has a molecular weight of 547.73 g/mol, XLogP of 9.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane is sourced from PubChem (CID 163997133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).