2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine

C45H25NOS2 — CID 177129882

IUPAC2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3cccc4oc5ccc(-c6ccc7c(c6)sc6c8ccccc8ccc76)cc5c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C45H25NOS2/c1-2-9-26(10-3-1)35-25-37(46-43-34-13-6-7-16-40(34)48-45(35)43)33-14-8-15-39-42(33)36-23-28(19-22-38(36)47-39)29-18-20-31-32-21-17-27-11-4-5-12-30(27)44(32)49-41(31)24-29/h1-25H
InChIKeyZOHADECQOLIGIF-UHFFFAOYSA-N
MW659.84 g/mol
LogP13.87
Rot. Bonds3

About 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine

2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine (PubChem CID 177129882) has the molecular formula C45H25NOS2 and a molecular weight of 659.84 g/mol. Its IUPAC name is 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine
PubChem CID177129882
Molecular FormulaC45H25NOS2
Molecular Weight659.84 g/mol
Exact Mass659.14
IUPAC Name2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3cccc4oc5ccc(-c6ccc7c(c6)sc6c8ccccc8ccc76)cc5c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C45H25NOS2/c1-2-9-26(10-3-1)35-25-37(46-43-34-13-6-7-16-40(34)48-45(35)43)33-14-8-15-39-42(33)36-23-28(19-22-38(36)47-39)29-18-20-31-32-21-17-27-11-4-5-12-30(27)44(32)49-41(31)24-29/h1-25H
InChIKeyZOHADECQOLIGIF-UHFFFAOYSA-N
XLogP13.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163273059
2-(4-dibenzothiophen-4-ylphenyl)-4-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 139549050
2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166742638
7-dibenzofuran-3-yl-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163273042
4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134198571
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[2-(8-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 140946239
3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167306835

Frequently Asked Questions

What is the IUPAC name of 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine (CID 177129882) is 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine is c1ccc(-c2cc(-c3cccc4oc5ccc(-c6ccc7c(c6)sc6c8ccccc8ccc76)cc5c34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is ZOHADECQOLIGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25NOS2/c1-2-9-26(10-3-1)35-25-37(46-43-34-13-6-7-16-40(34)48-45(35)43)33-14-8-15-39-42(33)36-23-28(19-22-38(36)47-39)29-18-20-31-32-21-17-27-11-4-5-12-30(27)44(32)49-41(31)24-29/h1-25H.
What are the key properties of 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine?
2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 659.84 g/mol, XLogP of 13.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 177129882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).