CID 158589722

C103H108B3Br2Cl2F5IN9O17P — CID 158589722

IUPAC—
SMILESCC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CN(C)C(=O)c1ccc(Br)c(F)c1.Clc1ccnc2cc(I)oc12.O=C(O)c1ccc(Br)c(F)c1.[2H][B]P
InChIInChI=1S/C28H24FN3O4.C18H24BNO4.C16H12ClFN2O2.C15H21BFNO3.C9H9BrFNO.C7H4BrFO2.C7H3ClINO.C3H8.BH3P/c1-32(2)28(33)18-3-5-22(23(29)14-18)26-15-24-27(36-26)21(7-10-31-24)17-4-6-25(19(13-17)16-30)35-20-8-11-34-12-9-20;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-20(2)16(21)9-3-4-10(12(18)7-9)14-8-13-15(22-14)11(17)5-6-19-13;1-14(2)15(3,4)21-16(20-14)11-8-7-10(9-12(11)17)13(19)18(5)6;1-12(2)9(13)6-3-4-7(10)8(11)5-6;8-5-2-1-4(7(10)11)3-6(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;7-9H,1-6H3;3-5H,1-2H3;1-3H,(H,10,11);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;1D
InChIKeySZPRHNUAGYTYCL-HDXUJGPXSA-N
MW2261.07 g/mol
LogP22.42
Rot. Bonds14

About CID 158589722

CID 158589722 (PubChem CID 158589722) has the molecular formula C103H108B3Br2Cl2F5IN9O17P and a molecular weight of 2261.07 g/mol.

Molecular Properties

Compound NameCID 158589722
PubChem CID158589722
Molecular FormulaC103H108B3Br2Cl2F5IN9O17P
Molecular Weight2261.07 g/mol
Exact Mass2257.47
IUPAC Name—
SMILESCC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CN(C)C(=O)c1ccc(Br)c(F)c1.Clc1ccnc2cc(I)oc12.O=C(O)c1ccc(Br)c(F)c1.[2H][B]P
InChIInChI=1S/C28H24FN3O4.C18H24BNO4.C16H12ClFN2O2.C15H21BFNO3.C9H9BrFNO.C7H4BrFO2.C7H3ClINO.C3H8.BH3P/c1-32(2)28(33)18-3-5-22(23(29)14-18)26-15-24-27(36-26)21(7-10-31-24)17-4-6-25(19(13-17)16-30)35-20-8-11-34-12-9-20;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-20(2)16(21)9-3-4-10(12(18)7-9)14-8-13-15(22-14)11(17)5-6-19-13;1-14(2)15(3,4)21-16(20-14)11-8-7-10(9-12(11)17)13(19)18(5)6;1-12(2)9(13)6-3-4-7(10)8(11)5-6;8-5-2-1-4(7(10)11)3-6(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;7-9H,1-6H3;3-5H,1-2H3;1-3H,(H,10,11);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;1D
InChIKeySZPRHNUAGYTYCL-HDXUJGPXSA-N
XLogP22.42
TPSA318.05 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.07
LogP ≤ 522.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'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 158589722?
The IUPAC name of CID 158589722 (CID 158589722) is not available.
What is the SMILES notation for CID 158589722?
The canonical SMILES for CID 158589722 is CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CN(C)C(=O)c1ccc(Br)c(F)c1.Clc1ccnc2cc(I)oc12.O=C(O)c1ccc(Br)c(F)c1.[2H][B]P.
What is the InChIKey of CID 158589722?
The InChIKey is SZPRHNUAGYTYCL-HDXUJGPXSA-N. The full InChI is InChI=1S/C28H24FN3O4.C18H24BNO4.C16H12ClFN2O2.C15H21BFNO3.C9H9BrFNO.C7H4BrFO2.C7H3ClINO.C3H8.BH3P/c1-32(2)28(33)18-3-5-22(23(29)14-18)26-15-24-27(36-26)21(7-10-31-24)17-4-6-25(19(13-17)16-30)35-20-8-11-34-12-9-20;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-20(2)16(21)9-3-4-10(12(18)7-9)14-8-13-15(22-14)11(17)5-6-19-13;1-14(2)15(3,4)21-16(20-14)11-8-7-10(9-12(11)17)13(19)18(5)6;1-12(2)9(13)6-3-4-7(10)8(11)5-6;8-5-2-1-4(7(10)11)3-6(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;7-9H,1-6H3;3-5H,1-2H3;1-3H,(H,10,11);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;1D.
What are the key properties of CID 158589722?
CID 158589722 has a molecular weight of 2261.07 g/mol, XLogP of 22.42, 14 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158589722 is sourced from PubChem (CID 158589722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).