N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

C46H32N2S — CID 129134049

IUPACN-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESNc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)cc2)c2cccc(-c3ccccc3)c12
InChIInChI=1S/C46H32N2S/c47-43-28-27-38(41-16-9-15-39(46(41)43)33-12-5-2-6-13-33)34-20-24-36(25-21-34)48(35-22-18-32(19-23-35)31-10-3-1-4-11-31)37-26-29-45-42(30-37)40-14-7-8-17-44(40)49-45/h1-30H,47H2
InChIKeyYHQHXLSDKCHIOF-UHFFFAOYSA-N
MW644.84 g/mol
LogP13.26
Rot. Bonds6

About N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 129134049) has the molecular formula C46H32N2S and a molecular weight of 644.84 g/mol. Its IUPAC name is N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID129134049
Molecular FormulaC46H32N2S
Molecular Weight644.84 g/mol
Exact Mass644.23
IUPAC NameN-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESNc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)cc2)c2cccc(-c3ccccc3)c12
InChIInChI=1S/C46H32N2S/c47-43-28-27-38(41-16-9-15-39(46(41)43)33-12-5-2-6-13-33)34-20-24-36(25-21-34)48(35-22-18-32(19-23-35)31-10-3-1-4-11-31)37-26-29-45-42(30-37)40-14-7-8-17-44(40)49-45/h1-30H,47H2
InChIKeyYHQHXLSDKCHIOF-UHFFFAOYSA-N
XLogP13.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 513.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 129133997
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502933

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 129134049) is N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is Nc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)cc2)c2cccc(-c3ccccc3)c12.
What is the InChIKey of N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is YHQHXLSDKCHIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S/c47-43-28-27-38(41-16-9-15-39(46(41)43)33-12-5-2-6-13-33)34-20-24-36(25-21-34)48(35-22-18-32(19-23-35)31-10-3-1-4-11-31)37-26-29-45-42(30-37)40-14-7-8-17-44(40)49-45/h1-30H,47H2.
What are the key properties of N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 644.84 g/mol, XLogP of 13.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 129134049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).