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

C54H38Cl10N8O8S2 — CID 159028988

IUPAC3-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
SMILESCN(C)c1ccc(Sc2ccc(N(C)C)c(-c3ccc([N+](=O)[O-])cc3Cl)c2Cl)c(Cl)c1-c1ccc([N+](=O)[O-])cc1Cl.CNc1cc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4cc(NC)c([N+](=O)[O-])cc4Cl)c3Cl)c2Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C28H22Cl4N4O4S.C26H16Cl6N4O4S/c1-33(2)21-9-11-23(27(31)25(21)17-7-5-15(35(37)38)13-19(17)29)41-24-12-10-22(34(3)4)26(28(24)32)18-8-6-16(36(39)40)14-20(18)30;1-33-17-7-11(15(29)9-19(17)35(37)38)23-13(27)3-5-21(25(23)31)41-22-6-4-14(28)24(26(22)32)12-8-18(34-2)20(36(39)40)10-16(12)30/h5-14H,1-4H3;3-10,33-34H,1-2H3
InChIKeyJUQFIICVEKJBOL-UHFFFAOYSA-N
MW1345.61 g/mol
LogP20.73
Rot. Bonds16

About 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

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 (PubChem CID 159028988) has the molecular formula C54H38Cl10N8O8S2 and a molecular weight of 1345.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159028988
Molecular FormulaC54H38Cl10N8O8S2
Molecular Weight1345.61 g/mol
Exact Mass1339.91
IUPAC Name3-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
SMILESCN(C)c1ccc(Sc2ccc(N(C)C)c(-c3ccc([N+](=O)[O-])cc3Cl)c2Cl)c(Cl)c1-c1ccc([N+](=O)[O-])cc1Cl.CNc1cc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4cc(NC)c([N+](=O)[O-])cc4Cl)c3Cl)c2Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C28H22Cl4N4O4S.C26H16Cl6N4O4S/c1-33(2)21-9-11-23(27(31)25(21)17-7-5-15(35(37)38)13-19(17)29)41-24-12-10-22(34(3)4)26(28(24)32)18-8-6-16(36(39)40)14-20(18)30;1-33-17-7-11(15(29)9-19(17)35(37)38)23-13(27)3-5-21(25(23)31)41-22-6-4-14(28)24(26(22)32)12-8-18(34-2)20(36(39)40)10-16(12)30/h5-14H,1-4H3;3-10,33-34H,1-2H3
InChIKeyJUQFIICVEKJBOL-UHFFFAOYSA-N
XLogP20.73
TPSA203.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.61
LogP ≤ 520.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium
CID 158112310
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
1-(2-chloro-4-nitrophenyl)-2-(2,5-dichloro-4-nitrophenyl)hydrazine
CID 91596753
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
2,3-bis(2-chloro-4-nitrophenyl)benzene-1,4-dicarboxamide
CID 175916041
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 114270475
2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
CID 133439166
N-(2-chloro-4-nitrophenyl)-N-methylazetidin-3-amine
CID 66181832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc(Sc2ccc(N(C)C)c(-c3ccc([N+](=O)[O-])cc3Cl)c2Cl)c(Cl)c1-c1ccc([N+](=O)[O-])cc1Cl.CNc1cc(-c2c(Cl)ccc(Sc3ccc(Cl)c(-c4cc(NC)c([N+](=O)[O-])cc4Cl)c3Cl)c2Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is JUQFIICVEKJBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl4N4O4S.C26H16Cl6N4O4S/c1-33(2)21-9-11-23(27(31)25(21)17-7-5-15(35(37)38)13-19(17)29)41-24-12-10-22(34(3)4)26(28(24)32)18-8-6-16(36(39)40)14-20(18)30;1-33-17-7-11(15(29)9-19(17)35(37)38)23-13(27)3-5-21(25(23)31)41-22-6-4-14(28)24(26(22)32)12-8-18(34-2)20(36(39)40)10-16(12)30/h5-14H,1-4H3;3-10,33-34H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1345.61 g/mol, XLogP of 20.73, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159028988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).