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

C64H41N3S3 — CID 146550645

IUPAC1-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
SMILESc1ccc(N(c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccccc4)cc23)c2cc(N(c3ccccc3)c3ccc4sc5c6ccccc6ccc5c4c3)c3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C64H41N3S3/c1-5-18-43(19-6-1)65(44-20-7-2-8-21-44)47-31-35-59-55(37-47)52-34-30-49(40-61(52)68-59)66(45-22-9-3-10-23-45)50-39-57(63-54-27-15-16-28-58(54)69-62(63)41-50)67(46-24-11-4-12-25-46)48-32-36-60-56(38-48)53-33-29-42-17-13-14-26-51(42)64(53)70-60/h1-41H
InChIKeyOHCXBIXVNCRJIW-UHFFFAOYSA-N
MW948.25 g/mol
LogP20.35
Rot. Bonds9

About 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

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 (PubChem CID 146550645) has the molecular formula C64H41N3S3 and a molecular weight of 948.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID146550645
Molecular FormulaC64H41N3S3
Molecular Weight948.25 g/mol
Exact Mass947.25
IUPAC Name1-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
SMILESc1ccc(N(c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccccc4)cc23)c2cc(N(c3ccccc3)c3ccc4sc5c6ccccc6ccc5c4c3)c3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C64H41N3S3/c1-5-18-43(19-6-1)65(44-20-7-2-8-21-44)47-31-35-59-55(37-47)52-34-30-49(40-61(52)68-59)66(45-22-9-3-10-23-45)50-39-57(63-54-27-15-16-28-58(54)69-62(63)41-50)67(46-24-11-4-12-25-46)48-32-36-60-56(38-48)53-33-29-42-17-13-14-26-51(42)64(53)70-60/h1-41H
InChIKeyOHCXBIXVNCRJIW-UHFFFAOYSA-N
XLogP20.35
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.25
LogP ≤ 520.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

9-N-dibenzothiophen-2-yl-7-N-dibenzothiophen-3-yl-5-N,5-N,7-N,9-N-tetraphenylnaphtho[1,2-b][1]benzothiole-5,7,9-triamine
CID 155172859
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
CID 146550689
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
7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856828
2-N-dibenzothiophen-2-yl-7-N-naphthalen-1-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;8-N-dibenzothiophen-2-yl-1-N,1-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 161330703
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
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-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
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
7-N-dibenzothiophen-2-yl-7-N-(4-dibenzothiophen-4-ylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-(4-dibenzothiophen-4-ylphenyl)-7-N-(4-naphthalen-1-ylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-naphtho[1,2-b][1]benzothiol-8-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 157139417
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophene-1,3-diamine;1-N,1-N,3-N-triphenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine;1-N,3-N,3-N-triphenyl-1-N-[8-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
CID 163676818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccccc4)cc23)c2cc(N(c3ccccc3)c3ccc4sc5c6ccccc6ccc5c4c3)c3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is OHCXBIXVNCRJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N3S3/c1-5-18-43(19-6-1)65(44-20-7-2-8-21-44)47-31-35-59-55(37-47)52-34-30-49(40-61(52)68-59)66(45-22-9-3-10-23-45)50-39-57(63-54-27-15-16-28-58(54)69-62(63)41-50)67(46-24-11-4-12-25-46)48-32-36-60-56(38-48)53-33-29-42-17-13-14-26-51(42)64(53)70-60/h1-41H.
What are the key properties of 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?
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 has a molecular weight of 948.25 g/mol, XLogP of 20.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146550645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).