7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine

C58H40N2S — CID 166856623

IUPAC7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)sc3c5ccccc5ccc34)cc2)cc1
InChIInChI=1S/C58H40N2S/c1-5-16-41(17-6-1)44-28-33-49(34-29-44)59(51-26-15-23-47(38-51)43-20-9-3-10-21-43)52-39-55(57-54-37-32-46-22-13-14-27-53(46)58(54)61-56(57)40-52)60(48-24-11-4-12-25-48)50-35-30-45(31-36-50)42-18-7-2-8-19-42/h1-40H
InChIKeyJIFQQBKACZPAJJ-UHFFFAOYSA-N
MW797.04 g/mol
LogP17.15
Rot. Bonds9

About 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine

7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine (PubChem CID 166856623) has the molecular formula C58H40N2S and a molecular weight of 797.04 g/mol. Its IUPAC name is 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine.

Molecular Properties

Compound Name7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
PubChem CID166856623
Molecular FormulaC58H40N2S
Molecular Weight797.04 g/mol
Exact Mass796.29
IUPAC Name7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)sc3c5ccccc5ccc34)cc2)cc1
InChIInChI=1S/C58H40N2S/c1-5-16-41(17-6-1)44-28-33-49(34-29-44)59(51-26-15-23-47(38-51)43-20-9-3-10-21-43)52-39-55(57-54-37-32-46-22-13-14-27-53(46)58(54)61-56(57)40-52)60(48-24-11-4-12-25-48)50-35-30-45(31-36-50)42-18-7-2-8-19-42/h1-40H
InChIKeyJIFQQBKACZPAJJ-UHFFFAOYSA-N
XLogP17.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.04
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856828
N,N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856317
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
1-N-naphtho[1,2-b][1]benzothiol-8-yl-1-N,3-N-diphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
CID 146550645
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167184559
N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine
CID 167086451
8-N,10-N-dinaphthalen-2-yl-10-N-phenyl-8-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,10-diamine
CID 166856058
1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856012
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
N-[4-[4-[4-[4-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-(3-phenylphenyl)anilino]phenyl]-N-(3-phenylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 143438558
8-N-dibenzothiophen-2-yl-8-N,10-N-diphenyl-10-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,10-diamine
CID 166856583

Frequently Asked Questions

What is the IUPAC name of 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine?
The IUPAC name of 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine (CID 166856623) is 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine.
What is the SMILES notation for 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine?
The canonical SMILES for 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)sc3c5ccccc5ccc34)cc2)cc1.
What is the InChIKey of 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine?
The InChIKey is JIFQQBKACZPAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2S/c1-5-16-41(17-6-1)44-28-33-49(34-29-44)59(51-26-15-23-47(38-51)43-20-9-3-10-21-43)52-39-55(57-54-37-32-46-22-13-14-27-53(46)58(54)61-56(57)40-52)60(48-24-11-4-12-25-48)50-35-30-45(31-36-50)42-18-7-2-8-19-42/h1-40H.
What are the key properties of 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine?
7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine has a molecular weight of 797.04 g/mol, XLogP of 17.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine is sourced from PubChem (CID 166856623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).