CID 15104222

C31H24NS — CID 15104222

IUPAC—
SMILESCc1ccc(S[N]c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C31H24NS/c1-23-17-19-28(20-18-23)33-32-31-29(25-13-7-3-8-14-25)21-27(24-11-5-2-6-12-24)22-30(31)26-15-9-4-10-16-26/h2-22H,1H3
InChIKeyNJDVZXFKGKJZBU-UHFFFAOYSA-N
MW442.61 g/mol
LogP8.94
Rot. Bonds6

About CID 15104222

CID 15104222 (PubChem CID 15104222) has the molecular formula C31H24NS and a molecular weight of 442.61 g/mol.

Molecular Properties

Compound NameCID 15104222
PubChem CID15104222
Molecular FormulaC31H24NS
Molecular Weight442.61 g/mol
Exact Mass442.16
IUPAC Name—
SMILESCc1ccc(S[N]c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C31H24NS/c1-23-17-19-28(20-18-23)33-32-31-29(25-13-7-3-8-14-25)21-27(24-11-5-2-6-12-24)22-30(31)26-15-9-4-10-16-26/h2-22H,1H3
InChIKeyNJDVZXFKGKJZBU-UHFFFAOYSA-N
XLogP8.94
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 15104222?
The IUPAC name of CID 15104222 (CID 15104222) is not available.
What is the SMILES notation for CID 15104222?
The canonical SMILES for CID 15104222 is Cc1ccc(S[N]c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of CID 15104222?
The InChIKey is NJDVZXFKGKJZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24NS/c1-23-17-19-28(20-18-23)33-32-31-29(25-13-7-3-8-14-25)21-27(24-11-5-2-6-12-24)22-30(31)26-15-9-4-10-16-26/h2-22H,1H3.
What are the key properties of CID 15104222?
CID 15104222 has a molecular weight of 442.61 g/mol, XLogP of 8.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15104222 is sourced from PubChem (CID 15104222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).