CID 157292659

C104H103B3Br3Cl3F7IN16O18P — CID 157292659

IUPAC—
SMILESCC1(C)OB(c2cc(F)c(OC3CCOCC3)c(C#N)c2)OC1(C)C.CC1(C)OB(c2cc3nccc(Cl)c3o2)OC1(C)C.CN(C)C(=O)c1cnc(-c2cc3nccc(-c4cc(F)c(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1cnc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CNC.Clc1ccnc2cc(I)oc12.O=C(O)c1cnc(Br)c(F)c1.[2H][B]P
InChIInChI=1S/C27H22F2N4O4.C18H23BFNO4.C15H11ClFN3O2.C13H15BClNO3.2C8H8BrFN2O.C7H3ClINO.C6H3BrFNO2.C2H7N.BH3P/c1-33(2)27(34)17-11-20(28)24(32-14-17)23-12-22-26(37-23)19(3-6-31-22)15-9-16(13-30)25(21(29)10-15)36-18-4-7-35-8-5-18;1-17(2)18(3,4)25-19(24-17)13-9-12(11-21)16(15(20)10-13)23-14-5-7-22-8-6-14;1-20(2)15(21)8-5-10(17)13(19-7-8)12-6-11-14(22-12)9(16)3-4-18-11;1-12(2)13(3,4)19-14(18-12)10-7-9-11(17-10)8(15)5-6-16-9;2*1-12(2)8(13)5-3-6(10)7(9)11-4-5;8-4-1-2-10-5-3-6(9)11-7(4)5;7-5-4(8)1-3(2-9-5)6(10)11;1-3-2;1-2/h3,6,9-12,14,18H,4-5,7-8H2,1-2H3;9-10,14H,5-8H2,1-4H3;3-7H,1-2H3;5-7H,1-4H3;2*3-4H,1-2H3;1-3H;1-2H,(H,10,11);3H,1-2H3;1H,2H2/i;;;;;;;;;1D
InChIKeyHYKLDEMJDYGSIL-FZKYESRFSA-N
MW2535.44 g/mol
LogP21.34
Rot. Bonds14

About CID 157292659

CID 157292659 (PubChem CID 157292659) has the molecular formula C104H103B3Br3Cl3F7IN16O18P and a molecular weight of 2535.44 g/mol.

Molecular Properties

Compound NameCID 157292659
PubChem CID157292659
Molecular FormulaC104H103B3Br3Cl3F7IN16O18P
Molecular Weight2535.44 g/mol
Exact Mass2530.33
IUPAC Name—
SMILESCC1(C)OB(c2cc(F)c(OC3CCOCC3)c(C#N)c2)OC1(C)C.CC1(C)OB(c2cc3nccc(Cl)c3o2)OC1(C)C.CN(C)C(=O)c1cnc(-c2cc3nccc(-c4cc(F)c(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1cnc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CNC.Clc1ccnc2cc(I)oc12.O=C(O)c1cnc(Br)c(F)c1.[2H][B]P
InChIInChI=1S/C27H22F2N4O4.C18H23BFNO4.C15H11ClFN3O2.C13H15BClNO3.2C8H8BrFN2O.C7H3ClINO.C6H3BrFNO2.C2H7N.BH3P/c1-33(2)27(34)17-11-20(28)24(32-14-17)23-12-22-26(37-23)19(3-6-31-22)15-9-16(13-30)25(21(29)10-15)36-18-4-7-35-8-5-18;1-17(2)18(3,4)25-19(24-17)13-9-12(11-21)16(15(20)10-13)23-14-5-7-22-8-6-14;1-20(2)15(21)8-5-10(17)13(19-7-8)12-6-11-14(22-12)9(16)3-4-18-11;1-12(2)13(3,4)19-14(18-12)10-7-9-11(17-10)8(15)5-6-16-9;2*1-12(2)8(13)5-3-6(10)7(9)11-4-5;8-4-1-2-10-5-3-6(9)11-7(4)5;7-5-4(8)1-3(2-9-5)6(10)11;1-3-2;1-2/h3,6,9-12,14,18H,4-5,7-8H2,1-2H3;9-10,14H,5-8H2,1-4H3;3-7H,1-2H3;5-7H,1-4H3;2*3-4H,1-2H3;1-3H;1-2H,(H,10,11);3H,1-2H3;1H,2H2/i;;;;;;;;;1D
InChIKeyHYKLDEMJDYGSIL-FZKYESRFSA-N
XLogP21.34
TPSA420.56 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002535.44
LogP ≤ 521.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157292659?
The IUPAC name of CID 157292659 (CID 157292659) is not available.
What is the SMILES notation for CID 157292659?
The canonical SMILES for CID 157292659 is CC1(C)OB(c2cc(F)c(OC3CCOCC3)c(C#N)c2)OC1(C)C.CC1(C)OB(c2cc3nccc(Cl)c3o2)OC1(C)C.CN(C)C(=O)c1cnc(-c2cc3nccc(-c4cc(F)c(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1cnc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CNC.Clc1ccnc2cc(I)oc12.O=C(O)c1cnc(Br)c(F)c1.[2H][B]P.
What is the InChIKey of CID 157292659?
The InChIKey is HYKLDEMJDYGSIL-FZKYESRFSA-N. The full InChI is InChI=1S/C27H22F2N4O4.C18H23BFNO4.C15H11ClFN3O2.C13H15BClNO3.2C8H8BrFN2O.C7H3ClINO.C6H3BrFNO2.C2H7N.BH3P/c1-33(2)27(34)17-11-20(28)24(32-14-17)23-12-22-26(37-23)19(3-6-31-22)15-9-16(13-30)25(21(29)10-15)36-18-4-7-35-8-5-18;1-17(2)18(3,4)25-19(24-17)13-9-12(11-21)16(15(20)10-13)23-14-5-7-22-8-6-14;1-20(2)15(21)8-5-10(17)13(19-7-8)12-6-11-14(22-12)9(16)3-4-18-11;1-12(2)13(3,4)19-14(18-12)10-7-9-11(17-10)8(15)5-6-16-9;2*1-12(2)8(13)5-3-6(10)7(9)11-4-5;8-4-1-2-10-5-3-6(9)11-7(4)5;7-5-4(8)1-3(2-9-5)6(10)11;1-3-2;1-2/h3,6,9-12,14,18H,4-5,7-8H2,1-2H3;9-10,14H,5-8H2,1-4H3;3-7H,1-2H3;5-7H,1-4H3;2*3-4H,1-2H3;1-3H;1-2H,(H,10,11);3H,1-2H3;1H,2H2/i;;;;;;;;;1D.
What are the key properties of CID 157292659?
CID 157292659 has a molecular weight of 2535.44 g/mol, XLogP of 21.34, 14 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157292659 is sourced from PubChem (CID 157292659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).