CID 162163358

C57H54FN15Na2O11S2 — CID 162163358

IUPAC—
SMILESCn1nccc1-c1cc(N)c2c(c1)n(Cc1ccccc1)c(=O)n2C.Cn1nccc1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(Cc3ccccc3)c2c1.Cn1nccc1-c1cc([N+](=O)[O-])c2c(c1)n(Cc1ccccc1)c(=O)n2C.O=S(=O)=S(=O)=O.[2H]CF.[Na][Na]
InChIInChI=1S/C19H17N5O3.C19H19N5O.C18H15N5O3.CH3F.2Na.O4S2/c1-21-18-16(23(19(21)25)12-13-6-4-3-5-7-13)10-14(11-17(18)24(26)27)15-8-9-20-22(15)2;1-22-18-15(20)10-14(16-8-9-21-23(16)2)11-17(18)24(19(22)25)12-13-6-4-3-5-7-13;1-21-14(7-8-19-21)13-9-15-17(16(10-13)23(25)26)20-18(24)22(15)11-12-5-3-2-4-6-12;1-2;;;1-5(2)6(3)4/h3-11H,12H2,1-2H3;3-11H,12,20H2,1-2H3;2-10H,11H2,1H3,(H,20,24);1H3;;;/i;;;1D;;;
InChIKeyZMUGSNJXOZJZQL-ZISLHFOPSA-N
MW1255.27 g/mol
LogP6.24
Rot. Bonds11

About CID 162163358

CID 162163358 (PubChem CID 162163358) has the molecular formula C57H54FN15Na2O11S2 and a molecular weight of 1255.27 g/mol.

Molecular Properties

Compound NameCID 162163358
PubChem CID162163358
Molecular FormulaC57H54FN15Na2O11S2
Molecular Weight1255.27 g/mol
Exact Mass1254.34
IUPAC Name—
SMILESCn1nccc1-c1cc(N)c2c(c1)n(Cc1ccccc1)c(=O)n2C.Cn1nccc1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(Cc3ccccc3)c2c1.Cn1nccc1-c1cc([N+](=O)[O-])c2c(c1)n(Cc1ccccc1)c(=O)n2C.O=S(=O)=S(=O)=O.[2H]CF.[Na][Na]
InChIInChI=1S/C19H17N5O3.C19H19N5O.C18H15N5O3.CH3F.2Na.O4S2/c1-21-18-16(23(19(21)25)12-13-6-4-3-5-7-13)10-14(11-17(18)24(26)27)15-8-9-20-22(15)2;1-22-18-15(20)10-14(16-8-9-21-23(16)2)11-17(18)24(19(22)25)12-13-6-4-3-5-7-13;1-21-14(7-8-19-21)13-9-15-17(16(10-13)23(25)26)20-18(24)22(15)11-12-5-3-2-4-6-12;1-2;;;1-5(2)6(3)4/h3-11H,12H2,1-2H3;3-11H,12,20H2,1-2H3;2-10H,11H2,1H3,(H,20,24);1H3;;;/i;;;1D;;;
InChIKeyZMUGSNJXOZJZQL-ZISLHFOPSA-N
XLogP6.24
TPSA325.69 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.27
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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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Frequently Asked Questions

What is the IUPAC name of CID 162163358?
The IUPAC name of CID 162163358 (CID 162163358) is not available.
What is the SMILES notation for CID 162163358?
The canonical SMILES for CID 162163358 is Cn1nccc1-c1cc(N)c2c(c1)n(Cc1ccccc1)c(=O)n2C.Cn1nccc1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(Cc3ccccc3)c2c1.Cn1nccc1-c1cc([N+](=O)[O-])c2c(c1)n(Cc1ccccc1)c(=O)n2C.O=S(=O)=S(=O)=O.[2H]CF.[Na][Na].
What is the InChIKey of CID 162163358?
The InChIKey is ZMUGSNJXOZJZQL-ZISLHFOPSA-N. The full InChI is InChI=1S/C19H17N5O3.C19H19N5O.C18H15N5O3.CH3F.2Na.O4S2/c1-21-18-16(23(19(21)25)12-13-6-4-3-5-7-13)10-14(11-17(18)24(26)27)15-8-9-20-22(15)2;1-22-18-15(20)10-14(16-8-9-21-23(16)2)11-17(18)24(19(22)25)12-13-6-4-3-5-7-13;1-21-14(7-8-19-21)13-9-15-17(16(10-13)23(25)26)20-18(24)22(15)11-12-5-3-2-4-6-12;1-2;;;1-5(2)6(3)4/h3-11H,12H2,1-2H3;3-11H,12,20H2,1-2H3;2-10H,11H2,1H3,(H,20,24);1H3;;;/i;;;1D;;;.
What are the key properties of CID 162163358?
CID 162163358 has a molecular weight of 1255.27 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162163358 is sourced from PubChem (CID 162163358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).