N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline

C30H21BrN2S — CID 145234858

IUPACN-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline
SMILESBrc1ccc(N(c2ccccc2)c2ccc(-c3cccc4c3Nc3ccccc3S4)cc2)cc1
InChIInChI=1S/C30H21BrN2S/c31-22-15-19-25(20-16-22)33(23-7-2-1-3-8-23)24-17-13-21(14-18-24)26-9-6-12-29-30(26)32-27-10-4-5-11-28(27)34-29/h1-20,32H
InChIKeyNEEQEAHXEFKBRH-UHFFFAOYSA-N
MW521.48 g/mol
LogP9.79
Rot. Bonds4

About N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline

N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline (PubChem CID 145234858) has the molecular formula C30H21BrN2S and a molecular weight of 521.48 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline
PubChem CID145234858
Molecular FormulaC30H21BrN2S
Molecular Weight521.48 g/mol
Exact Mass520.06
IUPAC NameN-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline
SMILESBrc1ccc(N(c2ccccc2)c2ccc(-c3cccc4c3Nc3ccccc3S4)cc2)cc1
InChIInChI=1S/C30H21BrN2S/c31-22-15-19-25(20-16-22)33(23-7-2-1-3-8-23)24-17-13-21(14-18-24)26-9-6-12-29-30(26)32-27-10-4-5-11-28(27)34-29/h1-20,32H
InChIKeyNEEQEAHXEFKBRH-UHFFFAOYSA-N
XLogP9.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(N-naphthalen-2-ylanilino)phenyl]-[4-(10H-phenothiazin-1-yl)phenyl]methanone
CID 175273873
4-(4-bromophenyl)-N,N-diphenylaniline;ethane
CID 143813884
N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121386996
1,2-diphenyl-10H-phenothiazine
CID 91018279
N-[4-[2-(4-bromophenyl)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 121327931
(4-bromophenyl)-(10H-phenothiazin-1-yl)methanone
CID 175273870
N,N-bis(4-bromophenyl)-3-phenyl-4-(4-phenylphenyl)aniline
CID 153293994
2-bromo-1-phenyl-10H-phenothiazine
CID 67530397
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146665483
N-[4-(4-bromophenyl)phenyl]-2-phenyl-N-(3-phenylphenyl)aniline
CID 142746533
1-phenazin-1-yl-10H-phenothiazine
CID 141092471
3-(2-phenylphenyl)-N,N-bis[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 146665629

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline?
The IUPAC name of N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline (CID 145234858) is N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline.
What is the SMILES notation for N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline?
The canonical SMILES for N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline is Brc1ccc(N(c2ccccc2)c2ccc(-c3cccc4c3Nc3ccccc3S4)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline?
The InChIKey is NEEQEAHXEFKBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrN2S/c31-22-15-19-25(20-16-22)33(23-7-2-1-3-8-23)24-17-13-21(14-18-24)26-9-6-12-29-30(26)32-27-10-4-5-11-28(27)34-29/h1-20,32H.
What are the key properties of N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline?
N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline has a molecular weight of 521.48 g/mol, XLogP of 9.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline is sourced from PubChem (CID 145234858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).