N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline

C52H38N2OS2 — CID 163470704

IUPACN,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline
SMILESC1=C(c2sc3ccccc3c2Oc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc3ccccc23)CCC(N(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C52H38N2OS2/c1-5-17-39(18-6-1)53(40-19-7-2-8-20-40)43-33-29-37(30-34-43)51-49(45-25-13-15-27-47(45)56-51)55-50-46-26-14-16-28-48(46)57-52(50)38-31-35-44(36-32-38)54(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-31,33-35H,32,36H2
InChIKeyBWIGHYIAAZQKAC-UHFFFAOYSA-N
MW771.02 g/mol
LogP15.94
Rot. Bonds10

About N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline

N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline (PubChem CID 163470704) has the molecular formula C52H38N2OS2 and a molecular weight of 771.02 g/mol. Its IUPAC name is N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline
PubChem CID163470704
Molecular FormulaC52H38N2OS2
Molecular Weight771.02 g/mol
Exact Mass770.24
IUPAC NameN,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline
SMILESC1=C(c2sc3ccccc3c2Oc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc3ccccc23)CCC(N(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C52H38N2OS2/c1-5-17-39(18-6-1)53(40-19-7-2-8-20-40)43-33-29-37(30-34-43)51-49(45-25-13-15-27-47(45)56-51)55-50-46-26-14-16-28-48(46)57-52(50)38-31-35-44(36-32-38)54(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-31,33-35H,32,36H2
InChIKeyBWIGHYIAAZQKAC-UHFFFAOYSA-N
XLogP15.94
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-4-[4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 156569222
1-N,4-N,4-N-triphenyl-1-N-[4-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 89035334
N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-17-amine
CID 121260525
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 138636998
N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(N-(4-naphthalen-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenylaniline
CID 143462430
9,10-dinaphthalen-1-yl-2-N,6-N-diphenyl-6-N-(4-phenylcyclohexa-1,3-dien-1-yl)-2-N-(4-phenylphenyl)anthracene-2,6-diamine
CID 89151841
N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylnaphthalen-1-yl)anilino)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]naphthalen-1-amine
CID 121384299
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
3-methoxy-N-[4-[4-[4-(N-(3-methoxyphenyl)-4-phenylanilino)phenyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 163825477
ethane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]cyclohexa-1,3-dien-1-yl]-N-phenylnaphthalen-1-amine
CID 145000918
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
4-cyclohexa-2,4-dien-1-yl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]phenyl]aniline
CID 145474495

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline (CID 163470704) is N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline is C1=C(c2sc3ccccc3c2Oc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc3ccccc23)CCC(N(c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline?
The InChIKey is BWIGHYIAAZQKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2OS2/c1-5-17-39(18-6-1)53(40-19-7-2-8-20-40)43-33-29-37(30-34-43)51-49(45-25-13-15-27-47(45)56-51)55-50-46-26-14-16-28-48(46)57-52(50)38-31-35-44(36-32-38)54(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-31,33-35H,32,36H2.
What are the key properties of N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline?
N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline has a molecular weight of 771.02 g/mol, XLogP of 15.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline is sourced from PubChem (CID 163470704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).