3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine

C35H21N3S — CID 171761284

IUPAC3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
SMILES[C-]#[N+]c1ccccc1-c1cccc2c1sc1c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cccc12
InChIInChI=1S/C35H21N3S/c1-36-33-15-3-2-10-29(33)30-12-5-14-32-31-13-4-11-28(34(31)39-35(30)32)27-19-25(23-8-6-16-37-21-23)18-26(20-27)24-9-7-17-38-22-24/h2-22H
InChIKeyVGPJHAPFEJSYRV-UHFFFAOYSA-N
MW515.64 g/mol
LogP10.06
Rot. Bonds4

About 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine

3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 171761284) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
PubChem CID171761284
Molecular FormulaC35H21N3S
Molecular Weight515.64 g/mol
Exact Mass515.15
IUPAC Name3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
SMILES[C-]#[N+]c1ccccc1-c1cccc2c1sc1c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cccc12
InChIInChI=1S/C35H21N3S/c1-36-33-15-3-2-10-29(33)30-12-5-14-32-31-13-4-11-28(34(31)39-35(30)32)27-19-25(23-8-6-16-37-21-23)18-26(20-27)24-9-7-17-38-22-24/h2-22H
InChIKeyVGPJHAPFEJSYRV-UHFFFAOYSA-N
XLogP10.06
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[4-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]pyridine
CID 171760978
3-[3-pyridin-3-yl-5-[6-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-yl]phenyl]pyridine
CID 171760853
2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
CID 175610878
3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
CID 175610894
2,4-diphenyl-6-[4-[6-[3-(6-phenyl-3-pyridinyl)-5-pyridin-3-ylphenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 171761000
3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760974
4-(2-isocyanophenyl)dibenzothiophene
CID 170460075
2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
CID 175610775
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130261995
3-[8-(6-pyridin-3-yldibenzothiophen-2-yl)dibenzothiophen-4-yl]pyridine
CID 138726343
3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
CID 171761299
3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine
CID 123783805

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine (CID 171761284) is 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine.
What is the SMILES notation for 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine is [C-]#[N+]c1ccccc1-c1cccc2c1sc1c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cccc12.
What is the InChIKey of 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is VGPJHAPFEJSYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-36-33-15-3-2-10-29(33)30-12-5-14-32-31-13-4-11-28(34(31)39-35(30)32)27-19-25(23-8-6-16-37-21-23)18-26(20-27)24-9-7-17-38-22-24/h2-22H.
What are the key properties of 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine?
3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 515.64 g/mol, XLogP of 10.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 171761284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).