4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene

C48H24Cl12N4O4S2 — CID 161293941

IUPAC4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene
SMILESNc1ccc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4ccc(N)cc4Cl)c3Cl)c2Cl)c(Cl)c1.O=[N+]([O-])c1ccc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4ccc([N+](=O)[O-])cc4Cl)c3Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C24H10Cl6N2O4S.C24H14Cl6N2S/c25-15-5-7-19(23(29)21(15)13-3-1-11(31(33)34)9-17(13)27)37-20-8-6-16(26)22(24(20)30)14-4-2-12(32(35)36)10-18(14)28;25-15-5-7-19(23(29)21(15)13-3-1-11(31)9-17(13)27)33-20-8-6-16(26)22(24(20)30)14-4-2-12(32)10-18(14)28/h1-10H;1-10H,31-32H2
InChIKeyVGSNFFUDQKMOKL-UHFFFAOYSA-N
MW1210.31 g/mol
LogP21.17
Rot. Bonds10

About 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene

4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene (PubChem CID 161293941) has the molecular formula C48H24Cl12N4O4S2 and a molecular weight of 1210.31 g/mol. Its IUPAC name is 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene
PubChem CID161293941
Molecular FormulaC48H24Cl12N4O4S2
Molecular Weight1210.31 g/mol
Exact Mass1203.75
IUPAC Name4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene
SMILESNc1ccc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4ccc(N)cc4Cl)c3Cl)c2Cl)c(Cl)c1.O=[N+]([O-])c1ccc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4ccc([N+](=O)[O-])cc4Cl)c3Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C24H10Cl6N2O4S.C24H14Cl6N2S/c25-15-5-7-19(23(29)21(15)13-3-1-11(31(33)34)9-17(13)27)37-20-8-6-16(26)22(24(20)30)14-4-2-12(32(35)36)10-18(14)28;25-15-5-7-19(23(29)21(15)13-3-1-11(31)9-17(13)27)33-20-8-6-16(26)22(24(20)30)14-4-2-12(32)10-18(14)28/h1-10H;1-10H,31-32H2
InChIKeyVGSNFFUDQKMOKL-UHFFFAOYSA-N
XLogP21.17
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001210.31
LogP ≤ 521.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-(4-amino-2-chlorophenyl)-4-chloro-2-methylphenyl]sulfanyl-6-chloro-2-methylphenyl]-3-chloroaniline;4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dimethylphenyl]sulfanyl-2,6-dimethylphenyl]-3-chloroaniline;3-(2-chloro-4-nitrophenyl)-1-[3-(2-chloro-4-nitrophenyl)-2,4-dimethylphenyl]sulfanyl-2,4-dimethylbenzene;hydrochloride
CID 158269782
3-chloro-4-[2-chloro-3-(2-chloro-4-nitrophenyl)-4-(dimethylamino)phenyl]sulfanyl-2-(2-chloro-4-nitrophenyl)-N,N-dimethylaniline;4-chloro-5-[2,6-dichloro-3-[2,4-dichloro-3-[2-chloro-5-(methylamino)-4-nitrophenyl]phenyl]sulfanylphenyl]-N-methyl-2-nitroaniline
CID 159028988
2,3-bis(2-chloro-4-nitrophenyl)benzene-1,4-dicarboxamide
CID 175916041
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
3-chloroaniline;2-chloro-4-nitroaniline
CID 159343483
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 71563503
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene?
The IUPAC name of 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene (CID 161293941) is 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene?
The canonical SMILES for 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene is Nc1ccc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4ccc(N)cc4Cl)c3Cl)c2Cl)c(Cl)c1.O=[N+]([O-])c1ccc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4ccc([N+](=O)[O-])cc4Cl)c3Cl)c2Cl)c(Cl)c1.
What is the InChIKey of 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene?
The InChIKey is VGSNFFUDQKMOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Cl6N2O4S.C24H14Cl6N2S/c25-15-5-7-19(23(29)21(15)13-3-1-11(31(33)34)9-17(13)27)37-20-8-6-16(26)22(24(20)30)14-4-2-12(32(35)36)10-18(14)28;25-15-5-7-19(23(29)21(15)13-3-1-11(31)9-17(13)27)33-20-8-6-16(26)22(24(20)30)14-4-2-12(32)10-18(14)28/h1-10H;1-10H,31-32H2.
What are the key properties of 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene?
4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene has a molecular weight of 1210.31 g/mol, XLogP of 21.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-amino-2-chlorophenyl)-2,4-dichlorophenyl]sulfanyl-2,6-dichlorophenyl]-3-chloroaniline;1,3-dichloro-2-(2-chloro-4-nitrophenyl)-4-[2,4-dichloro-3-(2-chloro-4-nitrophenyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 161293941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).