N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline

C42H29NOS — CID 118133947

IUPACN-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)cc2)cc1
InChIInChI=1S/C42H29NOS/c1-3-10-30(11-4-1)32-18-24-35(25-19-32)43(36-26-20-33(21-27-36)31-12-5-2-6-13-31)37-28-22-34(23-29-37)38-14-9-17-41-42(38)44-39-15-7-8-16-40(39)45-41/h1-29H
InChIKeyPVSRPHFNXJMWIC-UHFFFAOYSA-N
MW595.77 g/mol
LogP12.41
Rot. Bonds6

About N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline

N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 118133947) has the molecular formula C42H29NOS and a molecular weight of 595.77 g/mol. Its IUPAC name is N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID118133947
Molecular FormulaC42H29NOS
Molecular Weight595.77 g/mol
Exact Mass595.20
IUPAC NameN-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)cc2)cc1
InChIInChI=1S/C42H29NOS/c1-3-10-30(11-4-1)32-18-24-35(25-19-32)43(36-26-20-33(21-27-36)31-12-5-2-6-13-31)37-28-22-34(23-29-37)38-14-9-17-41-42(38)44-39-15-7-8-16-40(39)45-41/h1-29H
InChIKeyPVSRPHFNXJMWIC-UHFFFAOYSA-N
XLogP12.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenoxathiin-4-ylphenol
CID 134915500
N-(4-dibenzo-p-dioxin-1-ylphenyl)-N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenyl-N-(4-thianthren-1-ylphenyl)aniline
CID 159509314
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
CID 123521859
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146665483
2-chloro-5-phenoxathiin-4-ylpyrimidine
CID 88923607
N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121386996
N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine
CID 118133993
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine
CID 123880201
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
CID 90365671
4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 90365643
4-phenyl-N-[4-(19-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 176597557

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline (CID 118133947) is N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)cc2)cc1.
What is the InChIKey of N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is PVSRPHFNXJMWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NOS/c1-3-10-30(11-4-1)32-18-24-35(25-19-32)43(36-26-20-33(21-27-36)31-12-5-2-6-13-31)37-28-22-34(23-29-37)38-14-9-17-41-42(38)44-39-15-7-8-16-40(39)45-41/h1-29H.
What are the key properties of N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 595.77 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 118133947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).