8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine

C52H36N2S — CID 166856579

IUPAC8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4sc5c6ccccc6ccc5c4cc3N(c3ccccc3)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C52H36N2S/c1-5-17-37(18-6-1)38-29-32-43(33-30-38)53(41-22-9-3-10-23-41)50-36-51-47(46-34-31-40-21-13-14-27-45(40)52(46)55-51)35-49(50)54(42-24-11-4-12-25-42)48-28-16-15-26-44(48)39-19-7-2-8-20-39/h1-36H
InChIKeyRGXUJMZSBOHOBP-UHFFFAOYSA-N
MW720.94 g/mol
LogP15.48
Rot. Bonds8

About 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine

8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine (PubChem CID 166856579) has the molecular formula C52H36N2S and a molecular weight of 720.94 g/mol. Its IUPAC name is 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine.

Molecular Properties

Compound Name8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine
PubChem CID166856579
Molecular FormulaC52H36N2S
Molecular Weight720.94 g/mol
Exact Mass720.26
IUPAC Name8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4sc5c6ccccc6ccc5c4cc3N(c3ccccc3)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C52H36N2S/c1-5-17-37(18-6-1)38-29-32-43(33-30-38)53(41-22-9-3-10-23-41)50-36-51-47(46-34-31-40-21-13-14-27-45(40)52(46)55-51)35-49(50)54(42-24-11-4-12-25-42)48-28-16-15-26-44(48)39-19-7-2-8-20-39/h1-36H
InChIKeyRGXUJMZSBOHOBP-UHFFFAOYSA-N
XLogP15.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-N,10-N-diphenyl-7-N-(2-phenylphenyl)-10-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,10-diamine
CID 166856559
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167277417
N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 169007799
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
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline
CID 167086723
9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 146527034
N-(4-naphthalen-2-ylphenyl)-2-[2-(4-naphthalen-1-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]anilino)phenyl]-N-[4-(6-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 167087066
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
9-N,10-N,10-N-triphenyl-9-N-(2-phenylphenyl)naphtho[1,2-b][1]benzothiole-9,10-diamine
CID 166856306
9-N,10-N-diphenyl-9-N,10-N-bis(2-phenylphenyl)naphtho[1,2-b][1]benzothiole-9,10-diamine
CID 166856071
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169285320

Frequently Asked Questions

What is the IUPAC name of 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine?
The IUPAC name of 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine (CID 166856579) is 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine.
What is the SMILES notation for 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine?
The canonical SMILES for 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cc4sc5c6ccccc6ccc5c4cc3N(c3ccccc3)c3ccccc3-c3ccccc3)cc2)cc1.
What is the InChIKey of 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine?
The InChIKey is RGXUJMZSBOHOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2S/c1-5-17-37(18-6-1)38-29-32-43(33-30-38)53(41-22-9-3-10-23-41)50-36-51-47(46-34-31-40-21-13-14-27-45(40)52(46)55-51)35-49(50)54(42-24-11-4-12-25-42)48-28-16-15-26-44(48)39-19-7-2-8-20-39/h1-36H.
What are the key properties of 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine?
8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine has a molecular weight of 720.94 g/mol, XLogP of 15.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine is sourced from PubChem (CID 166856579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).