3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile

C30H19N3S — CID 146542766

IUPAC3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1cccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)c1
InChIInChI=1S/C30H19N3S/c31-20-26-25(12-7-17-32-26)23-10-5-8-21(18-23)22-9-6-11-24(19-22)33-27-13-1-3-15-29(27)34-30-16-4-2-14-28(30)33/h1-19H
InChIKeyKHKVEXIKFNKQLJ-UHFFFAOYSA-N
MW453.57 g/mol
LogP8.22
Rot. Bonds3

About 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile

3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile (PubChem CID 146542766) has the molecular formula C30H19N3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
PubChem CID146542766
Molecular FormulaC30H19N3S
Molecular Weight453.57 g/mol
Exact Mass453.13
IUPAC Name3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1cccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)c1
InChIInChI=1S/C30H19N3S/c31-20-26-25(12-7-17-32-26)23-10-5-8-21(18-23)22-9-6-11-24(19-22)33-27-13-1-3-15-29(27)34-30-16-4-2-14-28(30)33/h1-19H
InChIKeyKHKVEXIKFNKQLJ-UHFFFAOYSA-N
XLogP8.22
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile (CID 146542766) is 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile is N#Cc1ncccc1-c1cccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)c1.
What is the InChIKey of 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile?
The InChIKey is KHKVEXIKFNKQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3S/c31-20-26-25(12-7-17-32-26)23-10-5-8-21(18-23)22-9-6-11-24(19-22)33-27-13-1-3-15-29(27)34-30-16-4-2-14-28(30)33/h1-19H.
What are the key properties of 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile?
3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 453.57 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 146542766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).