N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline

C58H41NOS — CID 134513414

IUPACN-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4Oc4ccccc4S5(c4ccccc4)c4ccccc4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C58H41NOS/c1-4-16-42(17-5-1)43-30-36-47(37-31-43)59(48-38-32-45(33-39-48)53-25-14-19-44-18-10-11-24-52(44)53)49-40-34-46(35-41-49)54-26-15-29-57-58(54)60-55-27-12-13-28-56(55)61(57,50-20-6-2-7-21-50)51-22-8-3-9-23-51/h1-41H
InChIKeyZANUCVRSLPHQLB-UHFFFAOYSA-N
MW800.04 g/mol
LogP16.76
Rot. Bonds8

About N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline

N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline (PubChem CID 134513414) has the molecular formula C58H41NOS and a molecular weight of 800.04 g/mol. Its IUPAC name is N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
PubChem CID134513414
Molecular FormulaC58H41NOS
Molecular Weight800.04 g/mol
Exact Mass799.29
IUPAC NameN-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4Oc4ccccc4S5(c4ccccc4)c4ccccc4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C58H41NOS/c1-4-16-42(17-5-1)43-30-36-47(37-31-43)59(48-38-32-45(33-39-48)53-25-14-19-44-18-10-11-24-52(44)53)49-40-34-46(35-41-49)54-26-15-29-57-58(54)60-55-27-12-13-28-56(55)61(57,50-20-6-2-7-21-50)51-22-8-3-9-23-51/h1-41H
InChIKeyZANUCVRSLPHQLB-UHFFFAOYSA-N
XLogP16.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.04
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730
N-[4-(3,5-diphenylphenyl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 130353837
ethane;N-(4-naphthalen-1-ylphenyl)-N,4-diphenylaniline
CID 143813904
3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 166986872
N-[4-[4-(N-(3,5-diphenylphenyl)-4-naphthalen-1-ylanilino)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-3,5-diphenylaniline
CID 58900796
4-[4-(2,5-diphenylphenyl)phenyl]-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 167297413
N-(4-naphthalen-1-ylphenyl)-3-phenyl-N,4-bis(4-phenylphenyl)aniline
CID 121477367
4-N-[4-(7-naphthalen-1-ylnaphthalen-1-yl)phenyl]-1-N,4-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 176588104
N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)aniline
CID 164831821
16-naphthalen-1-yl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-10-amine
CID 176598374
4-(4-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527780
4-(3-naphthalen-1-yl-4-phenylphenyl)-N,N-diphenylaniline
CID 164831564

Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The IUPAC name of N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline (CID 134513414) is N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4Oc4ccccc4S5(c4ccccc4)c4ccccc4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The InChIKey is ZANUCVRSLPHQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41NOS/c1-4-16-42(17-5-1)43-30-36-47(37-31-43)59(48-38-32-45(33-39-48)53-25-14-19-44-18-10-11-24-52(44)53)49-40-34-46(35-41-49)54-26-15-29-57-58(54)60-55-27-12-13-28-56(55)61(57,50-20-6-2-7-21-50)51-22-8-3-9-23-51/h1-41H.
What are the key properties of N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline has a molecular weight of 800.04 g/mol, XLogP of 16.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10,10-diphenylphenoxathiin-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 134513414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).