CID 157397488

C53H63BBr6F4N17O19 — CID 157397488

IUPAC—
SMILESCCOC(=O)CBr.CCOC(=O)Cn1ccn2ncc(Br)c2c1=O.COC(CN)OC.COC(CNC(=O)c1[nH]ncc1Br)OC.O.O=C(O)c1[nH]ncc1Br.O=C(O)c1ccn[nH]1.O=C1NCC(O)n2ncc(Br)c21.O=c1[nH]ccn2ncc(Br)c12.O[B]c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H10BrN3O3.C8H12BrN3O3.C7H4BF4O.C6H6BrN3O2.C6H4BrN3O.C4H3BrN2O2.C4H7BrO2.C4H4N2O2.C4H11NO2.H2O/c1-2-17-8(15)6-13-3-4-14-9(10(13)16)7(11)5-12-14;1-14-6(15-2)4-10-8(13)7-5(9)3-11-12-7;9-6-2-1-4(8-13)3-5(6)7(10,11)12;7-3-1-9-10-4(11)2-8-6(12)5(3)10;7-4-3-9-10-2-1-8-6(11)5(4)10;5-2-1-6-7-3(2)4(8)9;1-2-7-4(6)3-5;7-4(8)3-1-2-5-6-3;1-6-4(3-5)7-2;/h3-5H,2,6H2,1H3;3,6H,4H2,1-2H3,(H,10,13)(H,11,12);1-3,13H;1,4,11H,2H2,(H,8,12);1-3H,(H,8,11);1H,(H,6,7)(H,8,9);2-3H2,1H3;1-2H,(H,5,6)(H,7,8);4H,3,5H2,1-2H3;1H2
InChIKeyGKTLLEAMRDQHCT-UHFFFAOYSA-N
MW1808.41 g/mol
LogP3.75
Rot. Bonds16

About CID 157397488

CID 157397488 (PubChem CID 157397488) has the molecular formula C53H63BBr6F4N17O19 and a molecular weight of 1808.41 g/mol.

Molecular Properties

Compound NameCID 157397488
PubChem CID157397488
Molecular FormulaC53H63BBr6F4N17O19
Molecular Weight1808.41 g/mol
Exact Mass1801.96
IUPAC Name—
SMILESCCOC(=O)CBr.CCOC(=O)Cn1ccn2ncc(Br)c2c1=O.COC(CN)OC.COC(CNC(=O)c1[nH]ncc1Br)OC.O.O=C(O)c1[nH]ncc1Br.O=C(O)c1ccn[nH]1.O=C1NCC(O)n2ncc(Br)c21.O=c1[nH]ccn2ncc(Br)c12.O[B]c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H10BrN3O3.C8H12BrN3O3.C7H4BF4O.C6H6BrN3O2.C6H4BrN3O.C4H3BrN2O2.C4H7BrO2.C4H4N2O2.C4H11NO2.H2O/c1-2-17-8(15)6-13-3-4-14-9(10(13)16)7(11)5-12-14;1-14-6(15-2)4-10-8(13)7-5(9)3-11-12-7;9-6-2-1-4(8-13)3-5(6)7(10,11)12;7-3-1-9-10-4(11)2-8-6(12)5(3)10;7-4-3-9-10-2-1-8-6(11)5(4)10;5-2-1-6-7-3(2)4(8)9;1-2-7-4(6)3-5;7-4(8)3-1-2-5-6-3;1-6-4(3-5)7-2;/h3-5H,2,6H2,1H3;3,6H,4H2,1-2H3,(H,10,13)(H,11,12);1-3,13H;1,4,11H,2H2,(H,8,12);1-3H,(H,8,11);1H,(H,6,7)(H,8,9);2-3H2,1H3;1-2H,(H,5,6)(H,7,8);4H,3,5H2,1-2H3;1H2
InChIKeyGKTLLEAMRDQHCT-UHFFFAOYSA-N
XLogP3.75
TPSA513.62 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.41
LogP ≤ 53.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157397488?
The IUPAC name of CID 157397488 (CID 157397488) is not available.
What is the SMILES notation for CID 157397488?
The canonical SMILES for CID 157397488 is CCOC(=O)CBr.CCOC(=O)Cn1ccn2ncc(Br)c2c1=O.COC(CN)OC.COC(CNC(=O)c1[nH]ncc1Br)OC.O.O=C(O)c1[nH]ncc1Br.O=C(O)c1ccn[nH]1.O=C1NCC(O)n2ncc(Br)c21.O=c1[nH]ccn2ncc(Br)c12.O[B]c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of CID 157397488?
The InChIKey is GKTLLEAMRDQHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O3.C8H12BrN3O3.C7H4BF4O.C6H6BrN3O2.C6H4BrN3O.C4H3BrN2O2.C4H7BrO2.C4H4N2O2.C4H11NO2.H2O/c1-2-17-8(15)6-13-3-4-14-9(10(13)16)7(11)5-12-14;1-14-6(15-2)4-10-8(13)7-5(9)3-11-12-7;9-6-2-1-4(8-13)3-5(6)7(10,11)12;7-3-1-9-10-4(11)2-8-6(12)5(3)10;7-4-3-9-10-2-1-8-6(11)5(4)10;5-2-1-6-7-3(2)4(8)9;1-2-7-4(6)3-5;7-4(8)3-1-2-5-6-3;1-6-4(3-5)7-2;/h3-5H,2,6H2,1H3;3,6H,4H2,1-2H3,(H,10,13)(H,11,12);1-3,13H;1,4,11H,2H2,(H,8,12);1-3H,(H,8,11);1H,(H,6,7)(H,8,9);2-3H2,1H3;1-2H,(H,5,6)(H,7,8);4H,3,5H2,1-2H3;1H2.
What are the key properties of CID 157397488?
CID 157397488 has a molecular weight of 1808.41 g/mol, XLogP of 3.75, 16 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157397488 is sourced from PubChem (CID 157397488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).