3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine

C70H49N3S — CID 134198236

IUPAC3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3cc(-c4ccc5ccccc5c4)cc(N(c4ccccc4)c4ccccc4)c3)c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)c2)cc1
InChIInChI=1S/C70H49N3S/c1-7-21-50(22-8-1)55-37-39-69-67(46-55)68-49-62(38-40-70(68)74-69)73(65-43-56(51-23-9-2-10-24-51)42-63(47-65)71(58-27-11-3-12-28-58)59-29-13-4-14-30-59)66-45-57(54-36-35-52-25-19-20-26-53(52)41-54)44-64(48-66)72(60-31-15-5-16-32-60)61-33-17-6-18-34-61/h1-49H
InChIKeyKDFYXOAWGONJOL-UHFFFAOYSA-N
MW964.25 g/mol
LogP20.62
Rot. Bonds12

About 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine

3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine (PubChem CID 134198236) has the molecular formula C70H49N3S and a molecular weight of 964.25 g/mol. Its IUPAC name is 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine
PubChem CID134198236
Molecular FormulaC70H49N3S
Molecular Weight964.25 g/mol
Exact Mass963.36
IUPAC Name3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3cc(-c4ccc5ccccc5c4)cc(N(c4ccccc4)c4ccccc4)c3)c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)c2)cc1
InChIInChI=1S/C70H49N3S/c1-7-21-50(22-8-1)55-37-39-69-67(46-55)68-49-62(38-40-70(68)74-69)73(65-43-56(51-23-9-2-10-24-51)42-63(47-65)71(58-27-11-3-12-28-58)59-29-13-4-14-30-59)66-45-57(54-36-35-52-25-19-20-26-53(52)41-54)44-64(48-66)72(60-31-15-5-16-32-60)61-33-17-6-18-34-61/h1-49H
InChIKeyKDFYXOAWGONJOL-UHFFFAOYSA-N
XLogP20.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.25
LogP ≤ 520.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-diphenylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166566179
3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604927
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166565819
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
5-naphthalen-2-yl-1-N-phenyl-1-N,3-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
CID 162770392
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
5-naphthalen-2-yl-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine
CID 146664121
N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine (CID 134198236) is 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine is c1ccc(-c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3cc(-c4ccc5ccccc5c4)cc(N(c4ccccc4)c4ccccc4)c3)c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)c2)cc1.
What is the InChIKey of 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine?
The InChIKey is KDFYXOAWGONJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H49N3S/c1-7-21-50(22-8-1)55-37-39-69-67(46-55)68-49-62(38-40-70(68)74-69)73(65-43-56(51-23-9-2-10-24-51)42-63(47-65)71(58-27-11-3-12-28-58)59-29-13-4-14-30-59)66-45-57(54-36-35-52-25-19-20-26-53(52)41-54)44-64(48-66)72(60-31-15-5-16-32-60)61-33-17-6-18-34-61/h1-49H.
What are the key properties of 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine?
3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine has a molecular weight of 964.25 g/mol, XLogP of 20.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 134198236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).