4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine

C53H38N2S — CID 177098553

IUPAC4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESCc1cccc2sc3cc(N(c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)c4ccc5ccccc5c4-c4ccccc4)ccc3c12
InChIInChI=1S/C53H38N2S/c1-37-14-13-23-50-52(37)48-34-33-46(36-51(48)56-50)55(49-35-26-40-17-11-12-22-47(40)53(49)41-18-7-3-8-19-41)45-31-29-44(30-32-45)54(42-20-9-4-10-21-42)43-27-24-39(25-28-43)38-15-5-2-6-16-38/h2-36H,1H3
InChIKeyRJXBWYXQWGUYER-UHFFFAOYSA-N
MW734.97 g/mol
LogP15.79
Rot. Bonds8

About 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine

4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 177098553) has the molecular formula C53H38N2S and a molecular weight of 734.97 g/mol. Its IUPAC name is 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
PubChem CID177098553
Molecular FormulaC53H38N2S
Molecular Weight734.97 g/mol
Exact Mass734.28
IUPAC Name4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESCc1cccc2sc3cc(N(c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)c4ccc5ccccc5c4-c4ccccc4)ccc3c12
InChIInChI=1S/C53H38N2S/c1-37-14-13-23-50-52(37)48-34-33-46(36-51(48)56-50)55(49-35-26-40-17-11-12-22-47(40)53(49)41-18-7-3-8-19-41)45-31-29-44(30-32-45)54(42-20-9-4-10-21-42)43-27-24-39(25-28-43)38-15-5-2-6-16-38/h2-36H,1H3
InChIKeyRJXBWYXQWGUYER-UHFFFAOYSA-N
XLogP15.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]phenyl]-N-(1-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098573
N-[4-(2,5-diphenylphenyl)phenyl]-9-methyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 177128281
N,1-diphenyl-N-[3-[4-[3-(N-phenylanilino)phenyl]phenyl]phenyl]naphthalen-2-amine
CID 176611838
1-dibenzothiophen-3-yl-N-naphthalen-2-yl-N-phenylnaphthalen-2-amine
CID 156522899
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
N-phenyl-N-[1-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]dibenzothiophen-4-amine
CID 166008457
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N-(4-methylphenyl)-N-(1-naphthalen-1-ylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 164774692
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-naphthalen-1-yl-N-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-amine
CID 163844999
7-N-dibenzothiophen-1-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-phenanthren-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 159620715
N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 177128411

Frequently Asked Questions

What is the IUPAC name of 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine (CID 177098553) is 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine is Cc1cccc2sc3cc(N(c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)c4ccc5ccccc5c4-c4ccccc4)ccc3c12.
What is the InChIKey of 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?
The InChIKey is RJXBWYXQWGUYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2S/c1-37-14-13-23-50-52(37)48-34-33-46(36-51(48)56-50)55(49-35-26-40-17-11-12-22-47(40)53(49)41-18-7-3-8-19-41)45-31-29-44(30-32-45)54(42-20-9-4-10-21-42)43-27-24-39(25-28-43)38-15-5-2-6-16-38/h2-36H,1H3.
What are the key properties of 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?
4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 734.97 g/mol, XLogP of 15.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 177098553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).