CID 158134124

C98H104B9N16O16 — CID 158134124

IUPAC—
SMILESC.CC(O)c1cccnc1.CC(OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.CC(OC(=O)NCc1ccc(C(=O)O)cc1)c1cccnc1.C[C@@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.C[C@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.NCc1ccc(C(=O)O)cc1.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/3C22H22N4O3.C16H16N2O4.C8H9NO2.C7H9NO.CH4.B9/c3*1-15(18-5-4-12-24-14-18)29-22(28)25-13-16-8-10-17(11-9-16)21(27)26-20-7-3-2-6-19(20)23;1-11(14-3-2-8-17-10-14)22-16(21)18-9-12-4-6-13(7-5-12)15(19)20;9-5-6-1-3-7(4-2-6)8(10)11;1-6(9)7-3-2-4-8-5-7;;1-6-9(7(2)3)8(4)5/h3*2-12,14-15H,13,23H2,1H3,(H,25,28)(H,26,27);2-8,10-11H,9H2,1H3,(H,18,21)(H,19,20);1-4H,5,9H2,(H,10,11);2-6,9H,1H3;1H4;/t2*15-;;;;;;/m10....../s1
InChIKeyCHZYIINCGDYPOA-QNILHXKOSA-N
MW1859.31 g/mol
LogP13.66
Rot. Bonds29

About CID 158134124

CID 158134124 (PubChem CID 158134124) has the molecular formula C98H104B9N16O16 and a molecular weight of 1859.31 g/mol.

Molecular Properties

Compound NameCID 158134124
PubChem CID158134124
Molecular FormulaC98H104B9N16O16
Molecular Weight1859.31 g/mol
Exact Mass1859.87
IUPAC Name—
SMILESC.CC(O)c1cccnc1.CC(OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.CC(OC(=O)NCc1ccc(C(=O)O)cc1)c1cccnc1.C[C@@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.C[C@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.NCc1ccc(C(=O)O)cc1.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/3C22H22N4O3.C16H16N2O4.C8H9NO2.C7H9NO.CH4.B9/c3*1-15(18-5-4-12-24-14-18)29-22(28)25-13-16-8-10-17(11-9-16)21(27)26-20-7-3-2-6-19(20)23;1-11(14-3-2-8-17-10-14)22-16(21)18-9-12-4-6-13(7-5-12)15(19)20;9-5-6-1-3-7(4-2-6)8(10)11;1-6(9)7-3-2-4-8-5-7;;1-6-9(7(2)3)8(4)5/h3*2-12,14-15H,13,23H2,1H3,(H,25,28)(H,26,27);2-8,10-11H,9H2,1H3,(H,18,21)(H,19,20);1-4H,5,9H2,(H,10,11);2-6,9H,1H3;1H4;/t2*15-;;;;;;/m10....../s1
InChIKeyCHZYIINCGDYPOA-QNILHXKOSA-N
XLogP13.66
TPSA503.98 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001859.31
LogP ≤ 513.66
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158134124?
The IUPAC name of CID 158134124 (CID 158134124) is not available.
What is the SMILES notation for CID 158134124?
The canonical SMILES for CID 158134124 is C.CC(O)c1cccnc1.CC(OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.CC(OC(=O)NCc1ccc(C(=O)O)cc1)c1cccnc1.C[C@@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.C[C@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.NCc1ccc(C(=O)O)cc1.[B][B]B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158134124?
The InChIKey is CHZYIINCGDYPOA-QNILHXKOSA-N. The full InChI is InChI=1S/3C22H22N4O3.C16H16N2O4.C8H9NO2.C7H9NO.CH4.B9/c3*1-15(18-5-4-12-24-14-18)29-22(28)25-13-16-8-10-17(11-9-16)21(27)26-20-7-3-2-6-19(20)23;1-11(14-3-2-8-17-10-14)22-16(21)18-9-12-4-6-13(7-5-12)15(19)20;9-5-6-1-3-7(4-2-6)8(10)11;1-6(9)7-3-2-4-8-5-7;;1-6-9(7(2)3)8(4)5/h3*2-12,14-15H,13,23H2,1H3,(H,25,28)(H,26,27);2-8,10-11H,9H2,1H3,(H,18,21)(H,19,20);1-4H,5,9H2,(H,10,11);2-6,9H,1H3;1H4;/t2*15-;;;;;;/m10....../s1.
What are the key properties of CID 158134124?
CID 158134124 has a molecular weight of 1859.31 g/mol, XLogP of 13.66, 29 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158134124 is sourced from PubChem (CID 158134124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).