CID 159991882

C54H51BBrN2O10 — CID 159991882

IUPAC—
SMILESCCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1.CCOC(=O)c1cccc(O[B]O)c1.Cc1c(C)n(Cc2ccccc2Br)c2ccc(C(=O)O)cc12
InChIInChI=1S/C27H25NO4.C18H16BrNO2.C9H10BO4/c1-4-32-27(31)21-10-7-9-19(14-21)23-11-6-5-8-22(23)16-28-18(3)17(2)24-15-20(26(29)30)12-13-25(24)28;1-11-12(2)20(10-14-5-3-4-6-16(14)19)17-8-7-13(18(21)22)9-15(11)17;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12/h5-15H,4,16H2,1-3H3,(H,29,30);3-9H,10H2,1-2H3,(H,21,22);3-6,12H,2H2,1H3
InChIKeyHUHSQQRPQDHMFC-UHFFFAOYSA-N
MW978.72 g/mol
LogP11.38
Rot. Bonds13

About CID 159991882

CID 159991882 (PubChem CID 159991882) has the molecular formula C54H51BBrN2O10 and a molecular weight of 978.72 g/mol.

Molecular Properties

Compound NameCID 159991882
PubChem CID159991882
Molecular FormulaC54H51BBrN2O10
Molecular Weight978.72 g/mol
Exact Mass977.28
IUPAC Name—
SMILESCCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1.CCOC(=O)c1cccc(O[B]O)c1.Cc1c(C)n(Cc2ccccc2Br)c2ccc(C(=O)O)cc12
InChIInChI=1S/C27H25NO4.C18H16BrNO2.C9H10BO4/c1-4-32-27(31)21-10-7-9-19(14-21)23-11-6-5-8-22(23)16-28-18(3)17(2)24-15-20(26(29)30)12-13-25(24)28;1-11-12(2)20(10-14-5-3-4-6-16(14)19)17-8-7-13(18(21)22)9-15(11)17;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12/h5-15H,4,16H2,1-3H3,(H,29,30);3-9H,10H2,1-2H3,(H,21,22);3-6,12H,2H2,1H3
InChIKeyHUHSQQRPQDHMFC-UHFFFAOYSA-N
XLogP11.38
TPSA166.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.72
LogP ≤ 511.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159991882?
The IUPAC name of CID 159991882 (CID 159991882) is not available.
What is the SMILES notation for CID 159991882?
The canonical SMILES for CID 159991882 is CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1.CCOC(=O)c1cccc(O[B]O)c1.Cc1c(C)n(Cc2ccccc2Br)c2ccc(C(=O)O)cc12.
What is the InChIKey of CID 159991882?
The InChIKey is HUHSQQRPQDHMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4.C18H16BrNO2.C9H10BO4/c1-4-32-27(31)21-10-7-9-19(14-21)23-11-6-5-8-22(23)16-28-18(3)17(2)24-15-20(26(29)30)12-13-25(24)28;1-11-12(2)20(10-14-5-3-4-6-16(14)19)17-8-7-13(18(21)22)9-15(11)17;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12/h5-15H,4,16H2,1-3H3,(H,29,30);3-9H,10H2,1-2H3,(H,21,22);3-6,12H,2H2,1H3.
What are the key properties of CID 159991882?
CID 159991882 has a molecular weight of 978.72 g/mol, XLogP of 11.38, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159991882 is sourced from PubChem (CID 159991882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).