3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine

C34H23NS — CID 155029343

IUPAC3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
SMILESC=Cc1c(C)c2cc(-c3cccc(-c4cc5c(cn4)sc4ccccc45)c3)ccc2c2ccccc12
InChIInChI=1S/C34H23NS/c1-3-25-21(2)30-18-23(15-16-28(30)27-12-5-4-11-26(25)27)22-9-8-10-24(17-22)32-19-31-29-13-6-7-14-33(29)36-34(31)20-35-32/h3-20H,1H2,2H3
InChIKeyBCEYHKQQGISGMF-UHFFFAOYSA-N
MW477.63 g/mol
LogP10.04
Rot. Bonds3

About 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine

3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155029343) has the molecular formula C34H23NS and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID155029343
Molecular FormulaC34H23NS
Molecular Weight477.63 g/mol
Exact Mass477.16
IUPAC Name3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
SMILESC=Cc1c(C)c2cc(-c3cccc(-c4cc5c(cn4)sc4ccccc45)c3)ccc2c2ccccc12
InChIInChI=1S/C34H23NS/c1-3-25-21(2)30-18-23(15-16-28(30)27-12-5-4-11-26(25)27)22-9-8-10-24(17-22)32-19-31-29-13-6-7-14-33(29)36-34(31)20-35-32/h3-20H,1H2,2H3
InChIKeyBCEYHKQQGISGMF-UHFFFAOYSA-N
XLogP10.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 159908537
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
3-(3-triphenylen-2-ylphenyl)phenanthro[9,10-c]pyridine
CID 59575305
6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 158899057
4-([1]benzothiolo[2,3-c]pyridin-3-yl)-N,N-dimethylaniline
CID 122382956
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,10-bis(ethenyl)phenanthren-2-amine
CID 134444644
7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine
CID 146175673
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 59413763
N-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)phenyl]-N-phenyl-3-pyridin-2-ylaniline
CID 140881748

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine (CID 155029343) is 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine is C=Cc1c(C)c2cc(-c3cccc(-c4cc5c(cn4)sc4ccccc45)c3)ccc2c2ccccc12.
What is the InChIKey of 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is BCEYHKQQGISGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NS/c1-3-25-21(2)30-18-23(15-16-28(30)27-12-5-4-11-26(25)27)22-9-8-10-24(17-22)32-19-31-29-13-6-7-14-33(29)36-34(31)20-35-32/h3-20H,1H2,2H3.
What are the key properties of 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine?
3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 477.63 g/mol, XLogP of 10.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155029343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).