CID 160591393

C84H92BBr5ClF6N17O12 — CID 160591393

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CCNC(=O)c1ccc(F)c(Br)c1N.CCn1c(=O)[nH]c2c(Br)c(F)ccc2c1=O.CCn1c(Cl)nc2c(Br)c(F)ccc2c1=O.CCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)c(F)ccc2c1=O.CCn1c(NC(C)(C)C)nc2c(Br)c(F)ccc2c1=O.Nc1c(C(=O)O)ccc(F)c1Br.[B]c1cc2c([nH]1)[C@@H](C)NC2=O
InChIInChI=1S/C21H24FN5O2.C14H17BrFN3O.C10H7BrClFN2O.C10H8BrFN2O2.C9H10BrFN2O.C7H7BN2O.C7H5BrFNO2.C6H14O2/c1-6-27-19(29)11-7-8-13(22)15(17(11)25-20(27)26-21(3,4)5)14-9-12-16(24-14)10(2)23-18(12)28;1-5-19-12(20)8-6-7-9(16)10(15)11(8)17-13(19)18-14(2,3)4;1-2-15-9(16)5-3-4-6(13)7(11)8(5)14-10(15)12;1-2-14-9(15)5-3-4-6(12)7(11)8(5)13-10(14)16;1-2-13-9(14)5-3-4-6(11)7(10)8(5)12;1-3-6-4(7(11)9-3)2-5(8)10-6;8-5-4(9)2-1-3(6(5)10)7(11)12;1-5(2,7)6(3,4)8/h7-10,24H,6H2,1-5H3,(H,23,28)(H,25,26);6-7H,5H2,1-4H3,(H,17,18);3-4H,2H2,1H3;3-4H,2H2,1H3,(H,13,16);3-4H,2,12H2,1H3,(H,13,14);2-3,10H,1H3,(H,9,11);1-2H,10H2,(H,11,12);7-8H,1-4H3/t10-;;;;;3-;;/m1....1../s1
InChIKeyBSKOYAPRICYQAH-IPPXFJIMSA-N
MW2091.54 g/mol
LogP15.61
Rot. Bonds11

About CID 160591393

CID 160591393 (PubChem CID 160591393) has the molecular formula C84H92BBr5ClF6N17O12 and a molecular weight of 2091.54 g/mol.

Molecular Properties

Compound NameCID 160591393
PubChem CID160591393
Molecular FormulaC84H92BBr5ClF6N17O12
Molecular Weight2091.54 g/mol
Exact Mass2085.27
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CCNC(=O)c1ccc(F)c(Br)c1N.CCn1c(=O)[nH]c2c(Br)c(F)ccc2c1=O.CCn1c(Cl)nc2c(Br)c(F)ccc2c1=O.CCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)c(F)ccc2c1=O.CCn1c(NC(C)(C)C)nc2c(Br)c(F)ccc2c1=O.Nc1c(C(=O)O)ccc(F)c1Br.[B]c1cc2c([nH]1)[C@@H](C)NC2=O
InChIInChI=1S/C21H24FN5O2.C14H17BrFN3O.C10H7BrClFN2O.C10H8BrFN2O2.C9H10BrFN2O.C7H7BN2O.C7H5BrFNO2.C6H14O2/c1-6-27-19(29)11-7-8-13(22)15(17(11)25-20(27)26-21(3,4)5)14-9-12-16(24-14)10(2)23-18(12)28;1-5-19-12(20)8-6-7-9(16)10(15)11(8)17-13(19)18-14(2,3)4;1-2-15-9(16)5-3-4-6(13)7(11)8(5)14-10(15)12;1-2-14-9(15)5-3-4-6(12)7(11)8(5)13-10(14)16;1-2-13-9(14)5-3-4-6(11)7(10)8(5)12;1-3-6-4(7(11)9-3)2-5(8)10-6;8-5-4(9)2-1-3(6(5)10)7(11)12;1-5(2,7)6(3,4)8/h7-10,24H,6H2,1-5H3,(H,23,28)(H,25,26);6-7H,5H2,1-4H3,(H,17,18);3-4H,2H2,1H3;3-4H,2H2,1H3,(H,13,16);3-4H,2,12H2,1H3,(H,13,14);2-3,10H,1H3,(H,9,11);1-2H,10H2,(H,11,12);7-8H,1-4H3/t10-;;;;;3-;;/m1....1../s1
InChIKeyBSKOYAPRICYQAH-IPPXFJIMSA-N
XLogP15.61
TPSA432.27 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002091.54
LogP ≤ 515.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160591393?
The IUPAC name of CID 160591393 (CID 160591393) is not available.
What is the SMILES notation for CID 160591393?
The canonical SMILES for CID 160591393 is CC(C)(O)C(C)(C)O.CCNC(=O)c1ccc(F)c(Br)c1N.CCn1c(=O)[nH]c2c(Br)c(F)ccc2c1=O.CCn1c(Cl)nc2c(Br)c(F)ccc2c1=O.CCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)c(F)ccc2c1=O.CCn1c(NC(C)(C)C)nc2c(Br)c(F)ccc2c1=O.Nc1c(C(=O)O)ccc(F)c1Br.[B]c1cc2c([nH]1)[C@@H](C)NC2=O.
What is the InChIKey of CID 160591393?
The InChIKey is BSKOYAPRICYQAH-IPPXFJIMSA-N. The full InChI is InChI=1S/C21H24FN5O2.C14H17BrFN3O.C10H7BrClFN2O.C10H8BrFN2O2.C9H10BrFN2O.C7H7BN2O.C7H5BrFNO2.C6H14O2/c1-6-27-19(29)11-7-8-13(22)15(17(11)25-20(27)26-21(3,4)5)14-9-12-16(24-14)10(2)23-18(12)28;1-5-19-12(20)8-6-7-9(16)10(15)11(8)17-13(19)18-14(2,3)4;1-2-15-9(16)5-3-4-6(13)7(11)8(5)14-10(15)12;1-2-14-9(15)5-3-4-6(12)7(11)8(5)13-10(14)16;1-2-13-9(14)5-3-4-6(11)7(10)8(5)12;1-3-6-4(7(11)9-3)2-5(8)10-6;8-5-4(9)2-1-3(6(5)10)7(11)12;1-5(2,7)6(3,4)8/h7-10,24H,6H2,1-5H3,(H,23,28)(H,25,26);6-7H,5H2,1-4H3,(H,17,18);3-4H,2H2,1H3;3-4H,2H2,1H3,(H,13,16);3-4H,2,12H2,1H3,(H,13,14);2-3,10H,1H3,(H,9,11);1-2H,10H2,(H,11,12);7-8H,1-4H3/t10-;;;;;3-;;/m1....1../s1.
What are the key properties of CID 160591393?
CID 160591393 has a molecular weight of 2091.54 g/mol, XLogP of 15.61, 11 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160591393 is sourced from PubChem (CID 160591393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).