(12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone

C28H18OS2 — CID 134950433

IUPAC(12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone
SMILESCc1cc2c3ccccc3c(C(=O)c3cccs3)c(-c3cccs3)c2c2ccccc12
InChIInChI=1S/C28H18OS2/c1-17-16-22-19-9-3-5-11-21(19)26(28(29)24-13-7-15-31-24)27(23-12-6-14-30-23)25(22)20-10-4-2-8-18(17)20/h2-16H,1H3
InChIKeyZFCFEMVCXZQMLB-UHFFFAOYSA-N
MW434.59 g/mol
LogP8.48
Rot. Bonds3

About (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone

(12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone (PubChem CID 134950433) has the molecular formula C28H18OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone
PubChem CID134950433
Molecular FormulaC28H18OS2
Molecular Weight434.59 g/mol
Exact Mass434.08
IUPAC Name(12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone
SMILESCc1cc2c3ccccc3c(C(=O)c3cccs3)c(-c3cccs3)c2c2ccccc12
InChIInChI=1S/C28H18OS2/c1-17-16-22-19-9-3-5-11-21(19)26(28(29)24-13-7-15-31-24)27(23-12-6-14-30-23)25(22)20-10-4-2-8-18(17)20/h2-16H,1H3
InChIKeyZFCFEMVCXZQMLB-UHFFFAOYSA-N
XLogP8.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone?
The IUPAC name of (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone (CID 134950433) is (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone is Cc1cc2c3ccccc3c(C(=O)c3cccs3)c(-c3cccs3)c2c2ccccc12.
What is the InChIKey of (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone?
The InChIKey is ZFCFEMVCXZQMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18OS2/c1-17-16-22-19-9-3-5-11-21(19)26(28(29)24-13-7-15-31-24)27(23-12-6-14-30-23)25(22)20-10-4-2-8-18(17)20/h2-16H,1H3.
What are the key properties of (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone?
(12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone has a molecular weight of 434.59 g/mol, XLogP of 8.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12-methyl-5-thiophen-2-ylchrysen-6-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 134950433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).