9-(2-methylphenyl)-10-phenylsulfanylphenanthrene

C27H20S — CID 71560393

IUPAC9-(2-methylphenyl)-10-phenylsulfanylphenanthrene
SMILESCc1ccccc1-c1c(Sc2ccccc2)c2ccccc2c2ccccc12
InChIInChI=1S/C27H20S/c1-19-11-5-6-14-21(19)26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)27(26)28-20-12-3-2-4-13-20/h2-18H,1H3
InChIKeyXRHUIIOQCSFWQD-UHFFFAOYSA-N
MW376.52 g/mol
LogP8.12
Rot. Bonds3

About 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene

9-(2-methylphenyl)-10-phenylsulfanylphenanthrene (PubChem CID 71560393) has the molecular formula C27H20S and a molecular weight of 376.52 g/mol. Its IUPAC name is 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene.

Molecular Properties

Compound Name9-(2-methylphenyl)-10-phenylsulfanylphenanthrene
PubChem CID71560393
Molecular FormulaC27H20S
Molecular Weight376.52 g/mol
Exact Mass376.13
IUPAC Name9-(2-methylphenyl)-10-phenylsulfanylphenanthrene
SMILESCc1ccccc1-c1c(Sc2ccccc2)c2ccccc2c2ccccc12
InChIInChI=1S/C27H20S/c1-19-11-5-6-14-21(19)26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)27(26)28-20-12-3-2-4-13-20/h2-18H,1H3
InChIKeyXRHUIIOQCSFWQD-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene?
The IUPAC name of 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene (CID 71560393) is 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene.
What is the SMILES notation for 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene?
The canonical SMILES for 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene is Cc1ccccc1-c1c(Sc2ccccc2)c2ccccc2c2ccccc12.
What is the InChIKey of 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene?
The InChIKey is XRHUIIOQCSFWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20S/c1-19-11-5-6-14-21(19)26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)27(26)28-20-12-3-2-4-13-20/h2-18H,1H3.
What are the key properties of 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene?
9-(2-methylphenyl)-10-phenylsulfanylphenanthrene has a molecular weight of 376.52 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylphenyl)-10-phenylsulfanylphenanthrene is sourced from PubChem (CID 71560393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).