6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile

C31H18N2S — CID 145009594

IUPAC6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile
SMILESN#Cc1c(N2c3ccccc3Sc3ccccc32)c2cc3ccccc3cc2c2ccccc12
InChIInChI=1S/C31H18N2S/c32-19-26-23-12-4-3-11-22(23)24-17-20-9-1-2-10-21(20)18-25(24)31(26)33-27-13-5-7-15-29(27)34-30-16-8-6-14-28(30)33/h1-18H
InChIKeyQBPMRTSGMGEJCC-UHFFFAOYSA-N
MW450.57 g/mol
LogP8.95
Rot. Bonds1

About 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile

6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile (PubChem CID 145009594) has the molecular formula C31H18N2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile.

Molecular Properties

Compound Name6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile
PubChem CID145009594
Molecular FormulaC31H18N2S
Molecular Weight450.57 g/mol
Exact Mass450.12
IUPAC Name6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile
SMILESN#Cc1c(N2c3ccccc3Sc3ccccc32)c2cc3ccccc3cc2c2ccccc12
InChIInChI=1S/C31H18N2S/c32-19-26-23-12-4-3-11-22(23)24-17-20-9-1-2-10-21(20)18-25(24)31(26)33-27-13-5-7-15-29(27)34-30-16-8-6-14-28(30)33/h1-18H
InChIKeyQBPMRTSGMGEJCC-UHFFFAOYSA-N
XLogP8.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile?
The IUPAC name of 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile (CID 145009594) is 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile.
What is the SMILES notation for 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile?
The canonical SMILES for 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile is N#Cc1c(N2c3ccccc3Sc3ccccc32)c2cc3ccccc3cc2c2ccccc12.
What is the InChIKey of 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile?
The InChIKey is QBPMRTSGMGEJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2S/c32-19-26-23-12-4-3-11-22(23)24-17-20-9-1-2-10-21(20)18-25(24)31(26)33-27-13-5-7-15-29(27)34-30-16-8-6-14-28(30)33/h1-18H.
What are the key properties of 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile?
6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile has a molecular weight of 450.57 g/mol, XLogP of 8.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile is sourced from PubChem (CID 145009594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).