3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine

C42H27ClN2S2 — CID 146551476

IUPAC3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine
SMILESClc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)sc2ccccc23)c2sc3ccccc3c12
InChIInChI=1S/C42H27ClN2S2/c43-34-24-25-35(42-40(34)32-20-10-13-23-38(32)47-42)45(30-18-8-3-9-19-30)31-26-36(41-33-21-11-12-22-37(33)46-39(41)27-31)44(28-14-4-1-5-15-28)29-16-6-2-7-17-29/h1-27H
InChIKeyHYYROMQBJPQKEJ-UHFFFAOYSA-N
MW659.28 g/mol
LogP14.02
Rot. Bonds6

About 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine

3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine (PubChem CID 146551476) has the molecular formula C42H27ClN2S2 and a molecular weight of 659.28 g/mol. Its IUPAC name is 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine
PubChem CID146551476
Molecular FormulaC42H27ClN2S2
Molecular Weight659.28 g/mol
Exact Mass658.13
IUPAC Name3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine
SMILESClc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)sc2ccccc23)c2sc3ccccc3c12
InChIInChI=1S/C42H27ClN2S2/c43-34-24-25-35(42-40(34)32-20-10-13-23-38(32)47-42)45(30-18-8-3-9-19-30)31-26-36(41-33-21-11-12-22-37(33)46-39(41)27-31)44(28-14-4-1-5-15-28)29-16-6-2-7-17-29/h1-27H
InChIKeyHYYROMQBJPQKEJ-UHFFFAOYSA-N
XLogP14.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.28
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine with MolForge

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Related Compounds

1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
CID 146550696
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
CID 146550689
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
CID 162493621
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
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine
CID 171449068
9-chloro-N,N-diphenyldibenzothiophen-4-amine
CID 139422397
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
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
6-N-(4-chlorodibenzothiophen-1-yl)-2-N,2-N,6-N-triphenyldibenzothiophene-2,6-diamine
CID 146551054
1-N,1-N,3-N,3-N,6-N,6-N-hexakis-phenylnaphtho[2,3-b][1]benzothiole-1,3,6-triamine
CID 147650756
N-dibenzothiophen-2-yl-N,1-diphenyldibenzothiophen-4-amine
CID 171435230

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine?
The IUPAC name of 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine (CID 146551476) is 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine.
What is the SMILES notation for 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine?
The canonical SMILES for 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine is Clc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)sc2ccccc23)c2sc3ccccc3c12.
What is the InChIKey of 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine?
The InChIKey is HYYROMQBJPQKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27ClN2S2/c43-34-24-25-35(42-40(34)32-20-10-13-23-38(32)47-42)45(30-18-8-3-9-19-30)31-26-36(41-33-21-11-12-22-37(33)46-39(41)27-31)44(28-14-4-1-5-15-28)29-16-6-2-7-17-29/h1-27H.
What are the key properties of 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine?
3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine has a molecular weight of 659.28 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine is sourced from PubChem (CID 146551476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).