CID 159816748

C103H104B2Cl3F4N11O21 — CID 159816748

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.CCOC(=O)/C=C/c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CCOC(=O)/C=C/c1ccnc(Cl)n1.CCOC(=O)[C@@H](O)[C@H](O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Clc1ccnc(Cl)n1.NC(=O)[C@@H](O)[C@H](O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[B]c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O5.C21H17FN2O3.C19H16FN3O4.C12H8BFO.C11H19BO4.C9H9ClN2O2.C6H14O2.C4H2Cl2N2/c1-2-28-21(27)19(26)18(25)17-11-12-23-20(24-17)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16;1-2-26-20(25)12-7-17-13-14-23-21(24-17)15-3-8-18(9-4-15)27-19-10-5-16(22)6-11-19;20-12-3-7-14(8-4-12)27-13-5-1-11(2-6-13)19-22-10-9-15(23-19)16(24)17(25)18(21)26;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;1-2-14-8(13)4-3-7-5-6-11-9(10)12-7;1-5(2,7)6(3,4)8;5-3-1-2-7-4(6)8-3/h3-12,18-19,25-26H,2H2,1H3;3-14H,2H2,1H3;1-10,16-17,24-25H,(H2,21,26);1-8H;7-8H,6H2,1-5H3;3-6H,2H2,1H3;7-8H,1-4H3;1-2H/b;12-7+;;;8-7+;4-3+;;/t18-,19+;;16-,17+;;;;;/m1.1...../s1
InChIKeyBPCGFMPYXPBEIS-QGSXXEDISA-N
MW2036.00 g/mol
LogP17.81
Rot. Bonds28

About CID 159816748

CID 159816748 (PubChem CID 159816748) has the molecular formula C103H104B2Cl3F4N11O21 and a molecular weight of 2036.00 g/mol.

Molecular Properties

Compound NameCID 159816748
PubChem CID159816748
Molecular FormulaC103H104B2Cl3F4N11O21
Molecular Weight2036.00 g/mol
Exact Mass2033.66
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.CCOC(=O)/C=C/c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CCOC(=O)/C=C/c1ccnc(Cl)n1.CCOC(=O)[C@@H](O)[C@H](O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Clc1ccnc(Cl)n1.NC(=O)[C@@H](O)[C@H](O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[B]c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O5.C21H17FN2O3.C19H16FN3O4.C12H8BFO.C11H19BO4.C9H9ClN2O2.C6H14O2.C4H2Cl2N2/c1-2-28-21(27)19(26)18(25)17-11-12-23-20(24-17)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16;1-2-26-20(25)12-7-17-13-14-23-21(24-17)15-3-8-18(9-4-15)27-19-10-5-16(22)6-11-19;20-12-3-7-14(8-4-12)27-13-5-1-11(2-6-13)19-22-10-9-15(23-19)16(24)17(25)18(21)26;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;1-2-14-8(13)4-3-7-5-6-11-9(10)12-7;1-5(2,7)6(3,4)8;5-3-1-2-7-4(6)8-3/h3-12,18-19,25-26H,2H2,1H3;3-14H,2H2,1H3;1-10,16-17,24-25H,(H2,21,26);1-8H;7-8H,6H2,1-5H3;3-6H,2H2,1H3;7-8H,1-4H3;1-2H/b;12-7+;;;8-7+;4-3+;;/t18-,19+;;16-,17+;;;;;/m1.1...../s1
InChIKeyBPCGFMPYXPBEIS-QGSXXEDISA-N
XLogP17.81
TPSA453.95 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002036.00
LogP ≤ 517.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159816748?
The IUPAC name of CID 159816748 (CID 159816748) is not available.
What is the SMILES notation for CID 159816748?
The canonical SMILES for CID 159816748 is CC(C)(O)C(C)(C)O.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.CCOC(=O)/C=C/c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CCOC(=O)/C=C/c1ccnc(Cl)n1.CCOC(=O)[C@@H](O)[C@H](O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Clc1ccnc(Cl)n1.NC(=O)[C@@H](O)[C@H](O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[B]c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of CID 159816748?
The InChIKey is BPCGFMPYXPBEIS-QGSXXEDISA-N. The full InChI is InChI=1S/C21H19FN2O5.C21H17FN2O3.C19H16FN3O4.C12H8BFO.C11H19BO4.C9H9ClN2O2.C6H14O2.C4H2Cl2N2/c1-2-28-21(27)19(26)18(25)17-11-12-23-20(24-17)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16;1-2-26-20(25)12-7-17-13-14-23-21(24-17)15-3-8-18(9-4-15)27-19-10-5-16(22)6-11-19;20-12-3-7-14(8-4-12)27-13-5-1-11(2-6-13)19-22-10-9-15(23-19)16(24)17(25)18(21)26;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;1-2-14-8(13)4-3-7-5-6-11-9(10)12-7;1-5(2,7)6(3,4)8;5-3-1-2-7-4(6)8-3/h3-12,18-19,25-26H,2H2,1H3;3-14H,2H2,1H3;1-10,16-17,24-25H,(H2,21,26);1-8H;7-8H,6H2,1-5H3;3-6H,2H2,1H3;7-8H,1-4H3;1-2H/b;12-7+;;;8-7+;4-3+;;/t18-,19+;;16-,17+;;;;;/m1.1...../s1.
What are the key properties of CID 159816748?
CID 159816748 has a molecular weight of 2036.00 g/mol, XLogP of 17.81, 28 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159816748 is sourced from PubChem (CID 159816748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).