CID 158534433

C152H153BBrCl8F8N22O16S — CID 158534433

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nccc3nc(-c4ccccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1ccccc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12.CC(C)c1ccccc1O[B]O.CF.Cc1nc(-c2ccccc2F)c(Cl)cc1C(N)=O.Fc1ccccc1-c1nc2ccnc(Cl)c2cc1Cl.O=S(=O)(O)O.O=c1[nH]ccc2nc(-c3ccccc3F)c(Cl)cc12.[2H]C.[C-]#[N+]c1cc(Cl)c(-c2ccccc2F)nc1C
InChIInChI=1S/C32H34ClFN4O2.C23H23BrClFN4O2.C23H24ClFN4O2.C14H7Cl2FN2.C14H8ClFN2O.C13H10ClFN2O.C13H8ClFN2.C9H12BO2.C9H18N2O2.CH3F.CH4.H2O4S/c1-20(2)21-10-6-7-11-22(21)25-19-35-30(37-14-16-38(17-15-37)31(39)40-32(3,4)5)24-18-26(33)29(36-28(24)25)23-12-8-9-13-27(23)34;1-23(2,3)32-22(31)30-10-8-29(9-11-30)21-15-12-17(25)20(14-6-4-5-7-18(14)26)28-19(15)16(24)13-27-21;1-23(2,3)31-22(30)29-12-10-28(11-13-29)21-16-14-17(24)20(27-19(16)8-9-26-21)15-6-4-5-7-18(15)25;15-10-7-9-12(5-6-18-14(9)16)19-13(10)8-3-1-2-4-11(8)17;15-10-7-9-12(5-6-17-14(9)19)18-13(10)8-3-1-2-4-11(8)16;1-7-9(13(16)18)6-10(14)12(17-7)8-4-2-3-5-11(8)15;1-8-12(16-2)7-10(14)13(17-8)9-5-3-4-6-11(9)15;1-7(2)8-5-3-4-6-9(8)12-10-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2;;1-5(2,3)4/h6-13,18-20H,14-17H2,1-5H3;4-7,12-13H,8-11H2,1-3H3;4-9,14H,10-13H2,1-3H3;1-7H;1-7H,(H,17,19);2-6H,1H3,(H2,16,18);3-7H,1H3;3-7,11H,1-2H3;10H,4-7H2,1-3H3;1H3;1H4;(H2,1,2,3,4)/i;;;;;;;;;;1D;
InChIKeyCQRHHZFZJQXTKR-FCNCMWQDSA-N
MW3103.43 g/mol
LogP37.58
Rot. Bonds16

About CID 158534433

CID 158534433 (PubChem CID 158534433) has the molecular formula C152H153BBrCl8F8N22O16S and a molecular weight of 3103.43 g/mol.

Molecular Properties

Compound NameCID 158534433
PubChem CID158534433
Molecular FormulaC152H153BBrCl8F8N22O16S
Molecular Weight3103.43 g/mol
Exact Mass3096.83
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nccc3nc(-c4ccccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1ccccc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12.CC(C)c1ccccc1O[B]O.CF.Cc1nc(-c2ccccc2F)c(Cl)cc1C(N)=O.Fc1ccccc1-c1nc2ccnc(Cl)c2cc1Cl.O=S(=O)(O)O.O=c1[nH]ccc2nc(-c3ccccc3F)c(Cl)cc12.[2H]C.[C-]#[N+]c1cc(Cl)c(-c2ccccc2F)nc1C
InChIInChI=1S/C32H34ClFN4O2.C23H23BrClFN4O2.C23H24ClFN4O2.C14H7Cl2FN2.C14H8ClFN2O.C13H10ClFN2O.C13H8ClFN2.C9H12BO2.C9H18N2O2.CH3F.CH4.H2O4S/c1-20(2)21-10-6-7-11-22(21)25-19-35-30(37-14-16-38(17-15-37)31(39)40-32(3,4)5)24-18-26(33)29(36-28(24)25)23-12-8-9-13-27(23)34;1-23(2,3)32-22(31)30-10-8-29(9-11-30)21-15-12-17(25)20(14-6-4-5-7-18(14)26)28-19(15)16(24)13-27-21;1-23(2,3)31-22(30)29-12-10-28(11-13-29)21-16-14-17(24)20(27-19(16)8-9-26-21)15-6-4-5-7-18(15)25;15-10-7-9-12(5-6-18-14(9)16)19-13(10)8-3-1-2-4-11(8)17;15-10-7-9-12(5-6-17-14(9)19)18-13(10)8-3-1-2-4-11(8)16;1-7-9(13(16)18)6-10(14)12(17-7)8-4-2-3-5-11(8)15;1-8-12(16-2)7-10(14)13(17-8)9-5-3-4-6-11(9)15;1-7(2)8-5-3-4-6-9(8)12-10-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2;;1-5(2,3)4/h6-13,18-20H,14-17H2,1-5H3;4-7,12-13H,8-11H2,1-3H3;4-9,14H,10-13H2,1-3H3;1-7H;1-7H,(H,17,19);2-6H,1H3,(H2,16,18);3-7H,1H3;3-7,11H,1-2H3;10H,4-7H2,1-3H3;1H3;1H4;(H2,1,2,3,4)/i;;;;;;;;;;1D;
InChIKeyCQRHHZFZJQXTKR-FCNCMWQDSA-N
XLogP37.58
TPSA466.07 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003103.43
LogP ≤ 537.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158534433?
The IUPAC name of CID 158534433 (CID 158534433) is not available.
What is the SMILES notation for CID 158534433?
The canonical SMILES for CID 158534433 is CC(C)(C)OC(=O)N1CCN(c2ncc(Br)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nccc3nc(-c4ccccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1ccccc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12.CC(C)c1ccccc1O[B]O.CF.Cc1nc(-c2ccccc2F)c(Cl)cc1C(N)=O.Fc1ccccc1-c1nc2ccnc(Cl)c2cc1Cl.O=S(=O)(O)O.O=c1[nH]ccc2nc(-c3ccccc3F)c(Cl)cc12.[2H]C.[C-]#[N+]c1cc(Cl)c(-c2ccccc2F)nc1C.
What is the InChIKey of CID 158534433?
The InChIKey is CQRHHZFZJQXTKR-FCNCMWQDSA-N. The full InChI is InChI=1S/C32H34ClFN4O2.C23H23BrClFN4O2.C23H24ClFN4O2.C14H7Cl2FN2.C14H8ClFN2O.C13H10ClFN2O.C13H8ClFN2.C9H12BO2.C9H18N2O2.CH3F.CH4.H2O4S/c1-20(2)21-10-6-7-11-22(21)25-19-35-30(37-14-16-38(17-15-37)31(39)40-32(3,4)5)24-18-26(33)29(36-28(24)25)23-12-8-9-13-27(23)34;1-23(2,3)32-22(31)30-10-8-29(9-11-30)21-15-12-17(25)20(14-6-4-5-7-18(14)26)28-19(15)16(24)13-27-21;1-23(2,3)31-22(30)29-12-10-28(11-13-29)21-16-14-17(24)20(27-19(16)8-9-26-21)15-6-4-5-7-18(15)25;15-10-7-9-12(5-6-18-14(9)16)19-13(10)8-3-1-2-4-11(8)17;15-10-7-9-12(5-6-17-14(9)19)18-13(10)8-3-1-2-4-11(8)16;1-7-9(13(16)18)6-10(14)12(17-7)8-4-2-3-5-11(8)15;1-8-12(16-2)7-10(14)13(17-8)9-5-3-4-6-11(9)15;1-7(2)8-5-3-4-6-9(8)12-10-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2;;1-5(2,3)4/h6-13,18-20H,14-17H2,1-5H3;4-7,12-13H,8-11H2,1-3H3;4-9,14H,10-13H2,1-3H3;1-7H;1-7H,(H,17,19);2-6H,1H3,(H2,16,18);3-7H,1H3;3-7,11H,1-2H3;10H,4-7H2,1-3H3;1H3;1H4;(H2,1,2,3,4)/i;;;;;;;;;;1D;.
What are the key properties of CID 158534433?
CID 158534433 has a molecular weight of 3103.43 g/mol, XLogP of 37.58, 16 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158534433 is sourced from PubChem (CID 158534433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).