CID 157182195

C46H24Cl6F8N4Na2O8S2 — CID 157182195

IUPAC—
SMILESN#Cc1ccc(C(=O)Cc2c(Cl)cc(C(F)(c3ccc(Cl)cc3)C(F)(F)F)cc2Cl)cc1N.N#Cc1ccc(C(=O)Cc2c(Cl)cc(C(F)(c3ccc(Cl)cc3)C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].O=S(=O)=S(=O)=O.[Na][Na]
InChIInChI=1S/C23H11Cl3F4N2O3.C23H13Cl3F4N2O.2Na.O4S2/c24-16-5-3-14(4-6-16)22(27,23(28,29)30)15-8-18(25)17(19(26)9-15)10-21(33)12-1-2-13(11-31)20(7-12)32(34)35;24-16-5-3-14(4-6-16)22(27,23(28,29)30)15-8-18(25)17(19(26)9-15)10-21(33)12-1-2-13(11-31)20(32)7-12;;;1-5(2)6(3)4/h1-9H,10H2;1-9H,10,32H2;;;
InChIKeyAORRHRLYEWMSLD-UHFFFAOYSA-N
MW1235.53 g/mol
LogP12.83
Rot. Bonds11

About CID 157182195

CID 157182195 (PubChem CID 157182195) has the molecular formula C46H24Cl6F8N4Na2O8S2 and a molecular weight of 1235.53 g/mol.

Molecular Properties

Compound NameCID 157182195
PubChem CID157182195
Molecular FormulaC46H24Cl6F8N4Na2O8S2
Molecular Weight1235.53 g/mol
Exact Mass1231.88
IUPAC Name—
SMILESN#Cc1ccc(C(=O)Cc2c(Cl)cc(C(F)(c3ccc(Cl)cc3)C(F)(F)F)cc2Cl)cc1N.N#Cc1ccc(C(=O)Cc2c(Cl)cc(C(F)(c3ccc(Cl)cc3)C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].O=S(=O)=S(=O)=O.[Na][Na]
InChIInChI=1S/C23H11Cl3F4N2O3.C23H13Cl3F4N2O.2Na.O4S2/c24-16-5-3-14(4-6-16)22(27,23(28,29)30)15-8-18(25)17(19(26)9-15)10-21(33)12-1-2-13(11-31)20(7-12)32(34)35;24-16-5-3-14(4-6-16)22(27,23(28,29)30)15-8-18(25)17(19(26)9-15)10-21(33)12-1-2-13(11-31)20(32)7-12;;;1-5(2)6(3)4/h1-9H,10H2;1-9H,10,32H2;;;
InChIKeyAORRHRLYEWMSLD-UHFFFAOYSA-N
XLogP12.83
TPSA219.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.53
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

[2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium
CID 162545735
4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid
CID 21450224
(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 27313710
4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide
CID 87494710
methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
CID 171013547
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
CID 24526613
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
N-(5-cyano-2-fluorophenyl)-2,2,2-trifluoroacetamide;4-fluoro-3-nitrobenzamide
CID 158712617
1-(4-chlorophenyl)-2-(2,6-dichlorophenyl)ethanone
CID 63411340
3-cyano-5-nitro-4-(trifluoromethyl)benzamide
CID 170996247

Frequently Asked Questions

What is the IUPAC name of CID 157182195?
The IUPAC name of CID 157182195 (CID 157182195) is not available.
What is the SMILES notation for CID 157182195?
The canonical SMILES for CID 157182195 is N#Cc1ccc(C(=O)Cc2c(Cl)cc(C(F)(c3ccc(Cl)cc3)C(F)(F)F)cc2Cl)cc1N.N#Cc1ccc(C(=O)Cc2c(Cl)cc(C(F)(c3ccc(Cl)cc3)C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].O=S(=O)=S(=O)=O.[Na][Na].
What is the InChIKey of CID 157182195?
The InChIKey is AORRHRLYEWMSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Cl3F4N2O3.C23H13Cl3F4N2O.2Na.O4S2/c24-16-5-3-14(4-6-16)22(27,23(28,29)30)15-8-18(25)17(19(26)9-15)10-21(33)12-1-2-13(11-31)20(7-12)32(34)35;24-16-5-3-14(4-6-16)22(27,23(28,29)30)15-8-18(25)17(19(26)9-15)10-21(33)12-1-2-13(11-31)20(32)7-12;;;1-5(2)6(3)4/h1-9H,10H2;1-9H,10,32H2;;;.
What are the key properties of CID 157182195?
CID 157182195 has a molecular weight of 1235.53 g/mol, XLogP of 12.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157182195 is sourced from PubChem (CID 157182195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).