CID 159127621

C131H119BBr5F12N13O12S — CID 159127621

IUPAC—
SMILESCN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCC(F)(F)CC1.N#C/N=C1\c2cc(Br)ccc2CC12CCC(F)(F)CC2.N#Cc1cccc(B(O)O)c1.O=C1CCC2(CC1)Cc1ccc(Br)cc1C2=O.O=C1NC(=O)C2(N1)c1cc(Br)ccc1CC21CCC(F)(F)CC1.O=C1c2cc(Br)ccc2CC12CCC(F)(F)CC2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(NC(=O)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(NC(=S)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1
InChIInChI=1S/C24H21F2N3O2.C24H21F2N3OS.C17H17BrF2N2O2.C16H15BrF2N2O2.C15H13BrF2N2.C14H13BrF2O.C14H13BrO2.C7H6BNO2/c2*1-27-18-5-3-4-15(12-18)16-6-7-17-14-22(8-10-23(25,26)11-9-22)24(19(17)13-16)20(30)29(2)21(31)28-24;1-22-13(23)17(21-14(22)24)12-8-11(18)3-2-10(12)9-15(17)4-6-16(19,20)7-5-15;17-10-2-1-9-8-14(3-5-15(18,19)6-4-14)16(11(9)7-10)12(22)20-13(23)21-16;16-11-2-1-10-8-14(3-5-15(17,18)6-4-14)13(20-9-19)12(10)7-11;15-10-2-1-9-8-13(12(18)11(9)7-10)3-5-14(16,17)6-4-13;15-10-2-1-9-8-14(13(17)12(9)7-10)5-3-11(16)4-6-14;9-5-6-2-1-3-7(4-6)8(10)11/h2*3-7,12-13H,8-11,14H2,2H3,(H,28,31);2-3,8H,4-7,9H2,1H3,(H,21,24);1-2,7H,3-6,8H2,(H2,20,21,22,23);1-2,7H,3-6,8H2;1-2,7H,3-6,8H2;1-2,7H,3-6,8H2;1-4,10-11H/b;;;;20-13+;;;
InChIKeyKGMDQFPYFTVQJA-MUEOZLBLSA-N
MW2737.85 g/mol
LogP28.45
Rot. Bonds3

About CID 159127621

CID 159127621 (PubChem CID 159127621) has the molecular formula C131H119BBr5F12N13O12S and a molecular weight of 2737.85 g/mol.

Molecular Properties

Compound NameCID 159127621
PubChem CID159127621
Molecular FormulaC131H119BBr5F12N13O12S
Molecular Weight2737.85 g/mol
Exact Mass2731.46
IUPAC Name—
SMILESCN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCC(F)(F)CC1.N#C/N=C1\c2cc(Br)ccc2CC12CCC(F)(F)CC2.N#Cc1cccc(B(O)O)c1.O=C1CCC2(CC1)Cc1ccc(Br)cc1C2=O.O=C1NC(=O)C2(N1)c1cc(Br)ccc1CC21CCC(F)(F)CC1.O=C1c2cc(Br)ccc2CC12CCC(F)(F)CC2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(NC(=O)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(NC(=S)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1
InChIInChI=1S/C24H21F2N3O2.C24H21F2N3OS.C17H17BrF2N2O2.C16H15BrF2N2O2.C15H13BrF2N2.C14H13BrF2O.C14H13BrO2.C7H6BNO2/c2*1-27-18-5-3-4-15(12-18)16-6-7-17-14-22(8-10-23(25,26)11-9-22)24(19(17)13-16)20(30)29(2)21(31)28-24;1-22-13(23)17(21-14(22)24)12-8-11(18)3-2-10(12)9-15(17)4-6-16(19,20)7-5-15;17-10-2-1-9-8-14(3-5-15(18,19)6-4-14)16(11(9)7-10)12(22)20-13(23)21-16;16-11-2-1-10-8-14(3-5-15(17,18)6-4-14)13(20-9-19)12(10)7-11;15-10-2-1-9-8-13(12(18)11(9)7-10)3-5-14(16,17)6-4-13;15-10-2-1-9-8-14(13(17)12(9)7-10)5-3-11(16)4-6-14;9-5-6-2-1-3-7(4-6)8(10)11/h2*3-7,12-13H,8-11,14H2,2H3,(H,28,31);2-3,8H,4-7,9H2,1H3,(H,21,24);1-2,7H,3-6,8H2,(H2,20,21,22,23);1-2,7H,3-6,8H2;1-2,7H,3-6,8H2;1-2,7H,3-6,8H2;1-4,10-11H/b;;;;20-13+;;;
InChIKeyKGMDQFPYFTVQJA-MUEOZLBLSA-N
XLogP28.45
TPSA349.69 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002737.85
LogP ≤ 528.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159127621?
The IUPAC name of CID 159127621 (CID 159127621) is not available.
What is the SMILES notation for CID 159127621?
The canonical SMILES for CID 159127621 is CN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCC(F)(F)CC1.N#C/N=C1\c2cc(Br)ccc2CC12CCC(F)(F)CC2.N#Cc1cccc(B(O)O)c1.O=C1CCC2(CC1)Cc1ccc(Br)cc1C2=O.O=C1NC(=O)C2(N1)c1cc(Br)ccc1CC21CCC(F)(F)CC1.O=C1c2cc(Br)ccc2CC12CCC(F)(F)CC2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(NC(=O)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(NC(=S)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1.
What is the InChIKey of CID 159127621?
The InChIKey is KGMDQFPYFTVQJA-MUEOZLBLSA-N. The full InChI is InChI=1S/C24H21F2N3O2.C24H21F2N3OS.C17H17BrF2N2O2.C16H15BrF2N2O2.C15H13BrF2N2.C14H13BrF2O.C14H13BrO2.C7H6BNO2/c2*1-27-18-5-3-4-15(12-18)16-6-7-17-14-22(8-10-23(25,26)11-9-22)24(19(17)13-16)20(30)29(2)21(31)28-24;1-22-13(23)17(21-14(22)24)12-8-11(18)3-2-10(12)9-15(17)4-6-16(19,20)7-5-15;17-10-2-1-9-8-14(3-5-15(18,19)6-4-14)16(11(9)7-10)12(22)20-13(23)21-16;16-11-2-1-10-8-14(3-5-15(17,18)6-4-14)13(20-9-19)12(10)7-11;15-10-2-1-9-8-13(12(18)11(9)7-10)3-5-14(16,17)6-4-13;15-10-2-1-9-8-14(13(17)12(9)7-10)5-3-11(16)4-6-14;9-5-6-2-1-3-7(4-6)8(10)11/h2*3-7,12-13H,8-11,14H2,2H3,(H,28,31);2-3,8H,4-7,9H2,1H3,(H,21,24);1-2,7H,3-6,8H2,(H2,20,21,22,23);1-2,7H,3-6,8H2;1-2,7H,3-6,8H2;1-2,7H,3-6,8H2;1-4,10-11H/b;;;;20-13+;;;.
What are the key properties of CID 159127621?
CID 159127621 has a molecular weight of 2737.85 g/mol, XLogP of 28.45, 3 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159127621 is sourced from PubChem (CID 159127621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).