CID 158967297

C155H141BBr5F14N17O13S — CID 158967297

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(N=C(N)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1.[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/C24H22F2N4O.C24H21F2N3O2.C24H21F2N3OS.C17H17BrF2N2O2.C16H15BrF2N2O2.C15H13BrF2N2.C14H13BrF2O.C14H13BrO2.C7H6BNO2/c1-28-18-5-3-4-15(12-18)16-6-7-17-14-22(8-10-23(25,26)11-9-22)24(19(17)13-16)20(31)30(2)21(27)29-24;2*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/h3-7,12-13H,8-11,14H2,2H3,(H2,27,29);2*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+;;;
InChIKeyJNJFFVLLAMMODH-BPNWTRCRSA-N
MW3158.31 g/mol
LogP33.09
Rot. Bonds4

About CID 158967297

CID 158967297 (PubChem CID 158967297) has the molecular formula C155H141BBr5F14N17O13S and a molecular weight of 3158.31 g/mol.

Molecular Properties

Compound NameCID 158967297
PubChem CID158967297
Molecular FormulaC155H141BBr5F14N17O13S
Molecular Weight3158.31 g/mol
Exact Mass3151.64
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(N=C(N)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1.[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/C24H22F2N4O.C24H21F2N3O2.C24H21F2N3OS.C17H17BrF2N2O2.C16H15BrF2N2O2.C15H13BrF2N2.C14H13BrF2O.C14H13BrO2.C7H6BNO2/c1-28-18-5-3-4-15(12-18)16-6-7-17-14-22(8-10-23(25,26)11-9-22)24(19(17)13-16)20(31)30(2)21(27)29-24;2*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/h3-7,12-13H,8-11,14H2,2H3,(H2,27,29);2*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+;;;
InChIKeyJNJFFVLLAMMODH-BPNWTRCRSA-N
XLogP33.09
TPSA412.74 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003158.31
LogP ≤ 533.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

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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Related Compounds

CID 159127621
CID 159127621

Frequently Asked Questions

What is the IUPAC name of CID 158967297?
The IUPAC name of CID 158967297 (CID 158967297) is not available.
What is the SMILES notation for CID 158967297?
The canonical SMILES for CID 158967297 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(N=C(N)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1.[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 158967297?
The InChIKey is JNJFFVLLAMMODH-BPNWTRCRSA-N. The full InChI is InChI=1S/C24H22F2N4O.C24H21F2N3O2.C24H21F2N3OS.C17H17BrF2N2O2.C16H15BrF2N2O2.C15H13BrF2N2.C14H13BrF2O.C14H13BrO2.C7H6BNO2/c1-28-18-5-3-4-15(12-18)16-6-7-17-14-22(8-10-23(25,26)11-9-22)24(19(17)13-16)20(31)30(2)21(27)29-24;2*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/h3-7,12-13H,8-11,14H2,2H3,(H2,27,29);2*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 158967297?
CID 158967297 has a molecular weight of 3158.31 g/mol, XLogP of 33.09, 4 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158967297 is sourced from PubChem (CID 158967297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).