CID 167591525

C75H66B4BrF10N10O14 — CID 167591525

IUPAC—
SMILESC.CCOC(=O)C(=O)C(C)CC.CCOC(=O)c1[nH]c2ccc(F)cc2c(=O)c1C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccc(F)cc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccc(F)cc2c1=O.Nc1ccc(F)cc1.O=C=O.OB(O)c1ccc(OC(F)(F)F)cc1.[B].[B][B]
InChIInChI=1S/C23H14F4N4O2.C16H10BrFN4O.C13H12FNO3.C8H14O3.C7H6BF3O3.C6H6FN.CO2.CH4.B2.B/c1-12-20(28-18-8-5-15(24)10-17(18)21(12)32)22-29-19-9-4-14(11-31(19)30-22)13-2-6-16(7-3-13)33-23(25,26)27;1-8-14(16-20-13-5-2-9(17)7-22(13)21-16)19-12-4-3-10(18)6-11(12)15(8)23;1-3-18-13(17)11-7(2)12(16)9-6-8(14)4-5-10(9)15-11;1-4-6(3)7(9)8(10)11-5-2;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-5-1-3-6(8)4-2-5;2-1-3;;1-2;/h2-11H,1H3,(H,28,32);2-7H,1H3,(H,19,23);4-6H,3H2,1-2H3,(H,15,16);6H,4-5H2,1-3H3;1-4,12-13H;1-4H,8H2;;1H4;;
InChIKeyHUEKLADTHGJEEI-UHFFFAOYSA-N
MW1644.54 g/mol
LogP12.60
Rot. Bonds12

About CID 167591525

CID 167591525 (PubChem CID 167591525) has the molecular formula C75H66B4BrF10N10O14 and a molecular weight of 1644.54 g/mol.

Molecular Properties

Compound NameCID 167591525
PubChem CID167591525
Molecular FormulaC75H66B4BrF10N10O14
Molecular Weight1644.54 g/mol
Exact Mass1643.42
IUPAC Name—
SMILESC.CCOC(=O)C(=O)C(C)CC.CCOC(=O)c1[nH]c2ccc(F)cc2c(=O)c1C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccc(F)cc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccc(F)cc2c1=O.Nc1ccc(F)cc1.O=C=O.OB(O)c1ccc(OC(F)(F)F)cc1.[B].[B][B]
InChIInChI=1S/C23H14F4N4O2.C16H10BrFN4O.C13H12FNO3.C8H14O3.C7H6BF3O3.C6H6FN.CO2.CH4.B2.B/c1-12-20(28-18-8-5-15(24)10-17(18)21(12)32)22-29-19-9-4-14(11-31(19)30-22)13-2-6-16(7-3-13)33-23(25,26)27;1-8-14(16-20-13-5-2-9(17)7-22(13)21-16)19-12-4-3-10(18)6-11(12)15(8)23;1-3-18-13(17)11-7(2)12(16)9-6-8(14)4-5-10(9)15-11;1-4-6(3)7(9)8(10)11-5-2;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-5-1-3-6(8)4-2-5;2-1-3;;1-2;/h2-11H,1H3,(H,28,32);2-7H,1H3,(H,19,23);4-6H,3H2,1-2H3,(H,15,16);6H,4-5H2,1-3H3;1-4,12-13H;1-4H,8H2;;1H4;;
InChIKeyHUEKLADTHGJEEI-UHFFFAOYSA-N
XLogP12.60
TPSA347.71 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001644.54
LogP ≤ 512.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167591525?
The IUPAC name of CID 167591525 (CID 167591525) is not available.
What is the SMILES notation for CID 167591525?
The canonical SMILES for CID 167591525 is C.CCOC(=O)C(=O)C(C)CC.CCOC(=O)c1[nH]c2ccc(F)cc2c(=O)c1C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccc(F)cc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccc(F)cc2c1=O.Nc1ccc(F)cc1.O=C=O.OB(O)c1ccc(OC(F)(F)F)cc1.[B].[B][B].
What is the InChIKey of CID 167591525?
The InChIKey is HUEKLADTHGJEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O2.C16H10BrFN4O.C13H12FNO3.C8H14O3.C7H6BF3O3.C6H6FN.CO2.CH4.B2.B/c1-12-20(28-18-8-5-15(24)10-17(18)21(12)32)22-29-19-9-4-14(11-31(19)30-22)13-2-6-16(7-3-13)33-23(25,26)27;1-8-14(16-20-13-5-2-9(17)7-22(13)21-16)19-12-4-3-10(18)6-11(12)15(8)23;1-3-18-13(17)11-7(2)12(16)9-6-8(14)4-5-10(9)15-11;1-4-6(3)7(9)8(10)11-5-2;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-5-1-3-6(8)4-2-5;2-1-3;;1-2;/h2-11H,1H3,(H,28,32);2-7H,1H3,(H,19,23);4-6H,3H2,1-2H3,(H,15,16);6H,4-5H2,1-3H3;1-4,12-13H;1-4H,8H2;;1H4;;.
What are the key properties of CID 167591525?
CID 167591525 has a molecular weight of 1644.54 g/mol, XLogP of 12.60, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167591525 is sourced from PubChem (CID 167591525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).