2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine

C42H24N2S — CID 123593386

IUPAC2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine
SMILES[C-]#[N+]c1ccc2sc3ccc(-c4cc5c6ccccc6c(-c6cccc(-c7ccccc7)n6)cc5c5ccccc45)cc3c2c1
InChIInChI=1S/C42H24N2S/c1-43-28-19-21-42-38(23-28)37-22-27(18-20-41(37)45-42)33-24-34-31-14-7-8-15-32(31)36(25-35(34)30-13-6-5-12-29(30)33)40-17-9-16-39(44-40)26-10-3-2-4-11-26/h2-25H
InChIKeyPXJVECVPZFJKLC-UHFFFAOYSA-N
MW588.74 g/mol
LogP12.46
Rot. Bonds3

About 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine

2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine (PubChem CID 123593386) has the molecular formula C42H24N2S and a molecular weight of 588.74 g/mol. Its IUPAC name is 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine.

Molecular Properties

Compound Name2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine
PubChem CID123593386
Molecular FormulaC42H24N2S
Molecular Weight588.74 g/mol
Exact Mass588.17
IUPAC Name2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine
SMILES[C-]#[N+]c1ccc2sc3ccc(-c4cc5c6ccccc6c(-c6cccc(-c7ccccc7)n6)cc5c5ccccc45)cc3c2c1
InChIInChI=1S/C42H24N2S/c1-43-28-19-21-42-38(23-28)37-22-27(18-20-41(37)45-42)33-24-34-31-14-7-8-15-32(31)36(25-35(34)30-13-6-5-12-29(30)33)40-17-9-16-39(44-40)26-10-3-2-4-11-26/h2-25H
InChIKeyPXJVECVPZFJKLC-UHFFFAOYSA-N
XLogP12.46
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene
CID 123585480
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164766402
3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158734297
2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
CID 162423752
2-(8-isocyanodibenzothiophen-4-yl)pyridine
CID 154616023
2-(10-dibenzothiophen-2-yltriphenylen-1-yl)-4,6-diphenylpyridine
CID 138600120
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-[3-(3-dibenzothiophen-2-yl-2-phenylphenyl)phenyl]-4,6-diphenylpyridine
CID 174327283
2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 159190958
2-dibenzofuran-2-yl-6-(8-phenyldibenzothiophen-2-yl)pyridine
CID 170670772
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306

Frequently Asked Questions

What is the IUPAC name of 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine?
The IUPAC name of 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine (CID 123593386) is 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine.
What is the SMILES notation for 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine?
The canonical SMILES for 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine is [C-]#[N+]c1ccc2sc3ccc(-c4cc5c6ccccc6c(-c6cccc(-c7ccccc7)n6)cc5c5ccccc45)cc3c2c1.
What is the InChIKey of 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine?
The InChIKey is PXJVECVPZFJKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2S/c1-43-28-19-21-42-38(23-28)37-22-27(18-20-41(37)45-42)33-24-34-31-14-7-8-15-32(31)36(25-35(34)30-13-6-5-12-29(30)33)40-17-9-16-39(44-40)26-10-3-2-4-11-26/h2-25H.
What are the key properties of 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine?
2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine has a molecular weight of 588.74 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine is sourced from PubChem (CID 123593386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).