CID 161233891

C92H98BBr2F6N25O10SSi — CID 161233891

IUPAC—
SMILESCC(C)(O)C(C)(C)O.FCF.O=C(O)c1cccc(Br)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(Br)n1.[2H]C([2H])([2H])C(C)(N)C#N.[2H]C([2H])([2H])C(C)=O.[B]c1cnc2[nH]c(-c3cn[nH]c3)cc2c1.[C-]#[N+][Si](C)(C)C
InChIInChI=1S/C27H21F2N7O3S.C21H17F2N7O.C10H7BN4.C10H10BrN3O.C6H4BrNO2.C6H14O2.C4H8N2.C4H9NSi.C3H6O.CH2F2/c1-27(2,16-30)34-25(37)22-10-6-9-21(33-22)18-11-17-12-23(19-14-32-35(15-19)26(28)29)36(24(17)31-13-18)40(38,39)20-7-4-3-5-8-20;1-21(2,11-24)29-19(31)16-5-3-4-15(27-16)13-6-12-7-17(28-18(12)25-8-13)14-9-26-30(10-14)20(22)23;11-8-1-6-2-9(7-3-13-14-4-7)15-10(6)12-5-8;1-10(2,6-12)14-9(15)7-4-3-5-8(11)13-7;7-5-3-1-2-4(8-5)6(9)10;1-5(2,7)6(3,4)8;1-4(2,6)3-5;1-5-6(2,3)4;1-3(2)4;2-1-3/h3-15,26H,1-2H3,(H,34,37);3-10,20H,1-2H3,(H,25,28)(H,29,31);1-5H,(H,12,15)(H,13,14);3-5H,1-2H3,(H,14,15);1-3H,(H,9,10);7-8H,1-4H3;6H2,1-2H3;2-4H3;1-2H3;1H2/i2*1D3;;1D3;;;1D3;;1D3;
InChIKeyOQXVMXGAQOFLHD-KPEZEGHBSA-N
MW2073.81 g/mol
LogP16.70
Rot. Bonds22

About CID 161233891

CID 161233891 (PubChem CID 161233891) has the molecular formula C92H98BBr2F6N25O10SSi and a molecular weight of 2073.81 g/mol.

Molecular Properties

Compound NameCID 161233891
PubChem CID161233891
Molecular FormulaC92H98BBr2F6N25O10SSi
Molecular Weight2073.81 g/mol
Exact Mass2070.67
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.FCF.O=C(O)c1cccc(Br)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(Br)n1.[2H]C([2H])([2H])C(C)(N)C#N.[2H]C([2H])([2H])C(C)=O.[B]c1cnc2[nH]c(-c3cn[nH]c3)cc2c1.[C-]#[N+][Si](C)(C)C
InChIInChI=1S/C27H21F2N7O3S.C21H17F2N7O.C10H7BN4.C10H10BrN3O.C6H4BrNO2.C6H14O2.C4H8N2.C4H9NSi.C3H6O.CH2F2/c1-27(2,16-30)34-25(37)22-10-6-9-21(33-22)18-11-17-12-23(19-14-32-35(15-19)26(28)29)36(24(17)31-13-18)40(38,39)20-7-4-3-5-8-20;1-21(2,11-24)29-19(31)16-5-3-4-15(27-16)13-6-12-7-17(28-18(12)25-8-13)14-9-26-30(10-14)20(22)23;11-8-1-6-2-9(7-3-13-14-4-7)15-10(6)12-5-8;1-10(2,6-12)14-9(15)7-4-3-5-8(11)13-7;7-5-3-1-2-4(8-5)6(9)10;1-5(2,7)6(3,4)8;1-4(2,6)3-5;1-5-6(2,3)4;1-3(2)4;2-1-3/h3-15,26H,1-2H3,(H,34,37);3-10,20H,1-2H3,(H,25,28)(H,29,31);1-5H,(H,12,15)(H,13,14);3-5H,1-2H3,(H,14,15);1-3H,(H,9,10);7-8H,1-4H3;6H2,1-2H3;2-4H3;1-2H3;1H2/i2*1D3;;1D3;;;1D3;;1D3;
InChIKeyOQXVMXGAQOFLHD-KPEZEGHBSA-N
XLogP16.70
TPSA532.87 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002073.81
LogP ≤ 516.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161233891?
The IUPAC name of CID 161233891 (CID 161233891) is not available.
What is the SMILES notation for CID 161233891?
The canonical SMILES for CID 161233891 is CC(C)(O)C(C)(C)O.FCF.O=C(O)c1cccc(Br)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)n1.[2H]C([2H])([2H])C(C)(C#N)NC(=O)c1cccc(Br)n1.[2H]C([2H])([2H])C(C)(N)C#N.[2H]C([2H])([2H])C(C)=O.[B]c1cnc2[nH]c(-c3cn[nH]c3)cc2c1.[C-]#[N+][Si](C)(C)C.
What is the InChIKey of CID 161233891?
The InChIKey is OQXVMXGAQOFLHD-KPEZEGHBSA-N. The full InChI is InChI=1S/C27H21F2N7O3S.C21H17F2N7O.C10H7BN4.C10H10BrN3O.C6H4BrNO2.C6H14O2.C4H8N2.C4H9NSi.C3H6O.CH2F2/c1-27(2,16-30)34-25(37)22-10-6-9-21(33-22)18-11-17-12-23(19-14-32-35(15-19)26(28)29)36(24(17)31-13-18)40(38,39)20-7-4-3-5-8-20;1-21(2,11-24)29-19(31)16-5-3-4-15(27-16)13-6-12-7-17(28-18(12)25-8-13)14-9-26-30(10-14)20(22)23;11-8-1-6-2-9(7-3-13-14-4-7)15-10(6)12-5-8;1-10(2,6-12)14-9(15)7-4-3-5-8(11)13-7;7-5-3-1-2-4(8-5)6(9)10;1-5(2,7)6(3,4)8;1-4(2,6)3-5;1-5-6(2,3)4;1-3(2)4;2-1-3/h3-15,26H,1-2H3,(H,34,37);3-10,20H,1-2H3,(H,25,28)(H,29,31);1-5H,(H,12,15)(H,13,14);3-5H,1-2H3,(H,14,15);1-3H,(H,9,10);7-8H,1-4H3;6H2,1-2H3;2-4H3;1-2H3;1H2/i2*1D3;;1D3;;;1D3;;1D3;.
What are the key properties of CID 161233891?
CID 161233891 has a molecular weight of 2073.81 g/mol, XLogP of 16.70, 22 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161233891 is sourced from PubChem (CID 161233891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).