CID 162218398

C67H58B2Cl7F12N11O13Sn — CID 162218398

IUPAC—

SMILESCCO.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1N.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ncnc(N)c1Cl.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-].Cc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl[Sn]Cl.Nc1ccc(Cl)c(C(F)(F)F)c1.[3H][B]O.[3H][B]O

InChIInChI=1S/C20H14Cl2F3N5O2.C15H10ClF3N2O3.C15H12ClF3N2O.C8H7NO4.C7H5ClF3N.C2H6O.2BH2O.2ClH.Sn/c1-9-2-3-10(6-14(9)30-19(32)16-15(22)17(26)28-8-27-16)18(31)29-11-4-5-13(21)12(7-11)20(23,24)25;1-8-2-3-9(6-13(8)21(23)24)14(22)20-10-4-5-12(16)11(7-10)15(17,18)19;1-8-2-3-9(6-13(8)20)14(22)21-10-4-5-12(16)11(7-10)15(17,18)19;1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;1-2-3;2*1-2;;;/h2-8H,1H3,(H,29,31)(H,30,32)(H2,26,27,28);2-7H,1H3,(H,20,22);2-7H,20H2,1H3,(H,21,22);2-4H,1H3,(H,10,11);1-3H,12H2;3H,2H2,1H3;2*1-2H;2*1H;/q;;;;;;;;;;+2/p-2/i;;;;;;2*1T;;;

InChIKeyCRWIRYXRLDLDPR-QTPRCMHJSA-L

MW1845.76 g/mol

LogP17.66

Rot. Bonds11

About CID 162218398

CID 162218398 (PubChem CID 162218398) has the molecular formula C67H58B2Cl7F12N11O13Sn and a molecular weight of 1845.76 g/mol.

Molecular Properties

Compound Name	CID 162218398
PubChem CID	162218398
Molecular Formula	C67H58B2Cl7F12N11O13Sn
Molecular Weight	1845.76 g/mol
Exact Mass	1843.12
IUPAC Name	—
SMILES	CCO.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1N.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ncnc(N)c1Cl.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-].Cc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl[Sn]Cl.Nc1ccc(Cl)c(C(F)(F)F)c1.[3H][B]O.[3H][B]O
InChI	InChI=1S/C20H14Cl2F3N5O2.C15H10ClF3N2O3.C15H12ClF3N2O.C8H7NO4.C7H5ClF3N.C2H6O.2BH2O.2ClH.Sn/c1-9-2-3-10(6-14(9)30-19(32)16-15(22)17(26)28-8-27-16)18(31)29-11-4-5-13(21)12(7-11)20(23,24)25;1-8-2-3-9(6-13(8)21(23)24)14(22)20-10-4-5-12(16)11(7-10)15(17,18)19;1-8-2-3-9(6-13(8)20)14(22)21-10-4-5-12(16)11(7-10)15(17,18)19;1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;1-2-3;21-2;;;/h2-8H,1H3,(H,29,31)(H,30,32)(H2,26,27,28);2-7H,1H3,(H,20,22);2-7H,20H2,1H3,(H,21,22);2-4H,1H3,(H,10,11);1-3H,12H2;3H,2H2,1H3;21-2H;21H;/q;;;;;;;;;;+2/p-2/i;;;;;;21T;;;
InChIKey	CRWIRYXRLDLDPR-QTPRCMHJSA-L
XLogP	17.66
TPSA	404.51 Å²
H-Bond Donors	11
H-Bond Acceptors	17
Rotatable Bonds	11
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1845.76
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162218398?

The IUPAC name of CID 162218398 (CID 162218398) is not available.

What is the SMILES notation for CID 162218398?

The canonical SMILES for CID 162218398 is CCO.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1N.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1ncnc(N)c1Cl.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-].Cc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl[Sn]Cl.Nc1ccc(Cl)c(C(F)(F)F)c1.[3H][B]O.[3H][B]O.

What is the InChIKey of CID 162218398?

The InChIKey is CRWIRYXRLDLDPR-QTPRCMHJSA-L. The full InChI is InChI=1S/C20H14Cl2F3N5O2.C15H10ClF3N2O3.C15H12ClF3N2O.C8H7NO4.C7H5ClF3N.C2H6O.2BH2O.2ClH.Sn/c1-9-2-3-10(6-14(9)30-19(32)16-15(22)17(26)28-8-27-16)18(31)29-11-4-5-13(21)12(7-11)20(23,24)25;1-8-2-3-9(6-13(8)21(23)24)14(22)20-10-4-5-12(16)11(7-10)15(17,18)19;1-8-2-3-9(6-13(8)20)14(22)21-10-4-5-12(16)11(7-10)15(17,18)19;1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;1-2-3;2*1-2;;;/h2-8H,1H3,(H,29,31)(H,30,32)(H2,26,27,28);2-7H,1H3,(H,20,22);2-7H,20H2,1H3,(H,21,22);2-4H,1H3,(H,10,11);1-3H,12H2;3H,2H2,1H3;2*1-2H;2*1H;/q;;;;;;;;;;+2/p-2/i;;;;;;2*1T;;;.

What are the key properties of CID 162218398?

CID 162218398 has a molecular weight of 1845.76 g/mol, XLogP of 17.66, 11 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162218398 is sourced from PubChem (CID 162218398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).