CID 172959849

C35H32B3Cl2N5O16S2 — CID 172959849

IUPAC—
SMILESCc1nc(C(=O)C(=O)O)c(Cl)s1.[B]OC(=O)C1(O/N=C(\C(=O)O)c2nc(C)sc2Cl)CCC1.[B]OC(=O)C1(ON)CCC1.[B]OC(=O)C1(ON2C(=O)c3ccccc3C2=O)CCC1
InChIInChI=1S/C13H10BNO5.C11H10BClN2O5S.C6H4ClNO3S.C5H8BNO3/c14-19-12(18)13(6-3-7-13)20-15-10(16)8-4-1-2-5-9(8)11(15)17;1-5-14-6(8(13)21-5)7(9(16)17)15-20-11(3-2-4-11)10(18)19-12;1-2-8-3(5(7)12-2)4(9)6(10)11;6-9-4(8)5(10-7)2-1-3-5/h1-2,4-5H,3,6-7H2;2-4H2,1H3,(H,16,17);1H3,(H,10,11);1-3,7H2/b;15-7-;;
InChIKeyNPQKRFONLHKDQE-UQQGNJEZSA-N
MW946.14 g/mol
LogP3.02
Rot. Bonds12

About CID 172959849

CID 172959849 (PubChem CID 172959849) has the molecular formula C35H32B3Cl2N5O16S2 and a molecular weight of 946.14 g/mol.

Molecular Properties

Compound NameCID 172959849
PubChem CID172959849
Molecular FormulaC35H32B3Cl2N5O16S2
Molecular Weight946.14 g/mol
Exact Mass945.09
IUPAC Name—
SMILESCc1nc(C(=O)C(=O)O)c(Cl)s1.[B]OC(=O)C1(O/N=C(\C(=O)O)c2nc(C)sc2Cl)CCC1.[B]OC(=O)C1(ON)CCC1.[B]OC(=O)C1(ON2C(=O)c3ccccc3C2=O)CCC1
InChIInChI=1S/C13H10BNO5.C11H10BClN2O5S.C6H4ClNO3S.C5H8BNO3/c14-19-12(18)13(6-3-7-13)20-15-10(16)8-4-1-2-5-9(8)11(15)17;1-5-14-6(8(13)21-5)7(9(16)17)15-20-11(3-2-4-11)10(18)19-12;1-2-8-3(5(7)12-2)4(9)6(10)11;6-9-4(8)5(10-7)2-1-3-5/h1-2,4-5H,3,6-7H2;2-4H2,1H3,(H,16,17);1H3,(H,10,11);1-3,7H2/b;15-7-;;
InChIKeyNPQKRFONLHKDQE-UQQGNJEZSA-N
XLogP3.02
TPSA299.80 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.14
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172959849?
The IUPAC name of CID 172959849 (CID 172959849) is not available.
What is the SMILES notation for CID 172959849?
The canonical SMILES for CID 172959849 is Cc1nc(C(=O)C(=O)O)c(Cl)s1.[B]OC(=O)C1(O/N=C(\C(=O)O)c2nc(C)sc2Cl)CCC1.[B]OC(=O)C1(ON)CCC1.[B]OC(=O)C1(ON2C(=O)c3ccccc3C2=O)CCC1.
What is the InChIKey of CID 172959849?
The InChIKey is NPQKRFONLHKDQE-UQQGNJEZSA-N. The full InChI is InChI=1S/C13H10BNO5.C11H10BClN2O5S.C6H4ClNO3S.C5H8BNO3/c14-19-12(18)13(6-3-7-13)20-15-10(16)8-4-1-2-5-9(8)11(15)17;1-5-14-6(8(13)21-5)7(9(16)17)15-20-11(3-2-4-11)10(18)19-12;1-2-8-3(5(7)12-2)4(9)6(10)11;6-9-4(8)5(10-7)2-1-3-5/h1-2,4-5H,3,6-7H2;2-4H2,1H3,(H,16,17);1H3,(H,10,11);1-3,7H2/b;15-7-;;.
What are the key properties of CID 172959849?
CID 172959849 has a molecular weight of 946.14 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172959849 is sourced from PubChem (CID 172959849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).