[4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone

C41H28N2OS — CID 175273873

IUPAC[4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2cccc3c2Nc2ccccc2S3)cc1)c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C41H28N2OS/c44-41(30-19-17-29(18-20-30)36-13-8-16-39-40(36)42-37-14-6-7-15-38(37)45-39)31-22-24-34(25-23-31)43(33-11-2-1-3-12-33)35-26-21-28-9-4-5-10-32(28)27-35/h1-27,42H
InChIKeyLIAHLSQADBGGFR-UHFFFAOYSA-N
MW596.76 g/mol
LogP11.42
Rot. Bonds6

About [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone

[4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone (PubChem CID 175273873) has the molecular formula C41H28N2OS and a molecular weight of 596.76 g/mol. Its IUPAC name is [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone
PubChem CID175273873
Molecular FormulaC41H28N2OS
Molecular Weight596.76 g/mol
Exact Mass596.19
IUPAC Name[4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2cccc3c2Nc2ccccc2S3)cc1)c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C41H28N2OS/c44-41(30-19-17-29(18-20-30)36-13-8-16-39-40(36)42-37-14-6-7-15-38(37)45-39)31-22-24-34(25-23-31)43(33-11-2-1-3-12-33)35-26-21-28-9-4-5-10-32(28)27-35/h1-27,42H
InChIKeyLIAHLSQADBGGFR-UHFFFAOYSA-N
XLogP11.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone?
The IUPAC name of [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone (CID 175273873) is [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone?
The canonical SMILES for [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone is O=C(c1ccc(-c2cccc3c2Nc2ccccc2S3)cc1)c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone?
The InChIKey is LIAHLSQADBGGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2OS/c44-41(30-19-17-29(18-20-30)36-13-8-16-39-40(36)42-37-14-6-7-15-38(37)45-39)31-22-24-34(25-23-31)43(33-11-2-1-3-12-33)35-26-21-28-9-4-5-10-32(28)27-35/h1-27,42H.
What are the key properties of [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone?
[4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone has a molecular weight of 596.76 g/mol, XLogP of 11.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone is sourced from PubChem (CID 175273873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).