CID 158432013

C51H57BBrN2O4 — CID 158432013

IUPAC—
SMILESCCCCC(CC)COc1ccc(-c2ccc3[nH]c4c(-c5cccc(-c6cc(Br)ccn6)c5)cc(-c5ccc(OCC(CC)CCCC)cc5)cc4c3c2)cc1.O[B]O
InChIInChI=1S/C51H55BrN2O2.BH2O2/c1-5-9-12-35(7-3)33-55-44-21-16-37(17-22-44)39-20-25-49-47(29-39)48-31-42(38-18-23-45(24-19-38)56-34-36(8-4)13-10-6-2)30-46(51(48)54-49)40-14-11-15-41(28-40)50-32-43(52)26-27-53-50;2-1-3/h11,14-32,35-36,54H,5-10,12-13,33-34H2,1-4H3;2-3H
InChIKeyXROXYVPZPAPZII-UHFFFAOYSA-N
MW852.74 g/mol
LogP13.84
Rot. Bonds18

About CID 158432013

CID 158432013 (PubChem CID 158432013) has the molecular formula C51H57BBrN2O4 and a molecular weight of 852.74 g/mol.

Molecular Properties

Compound NameCID 158432013
PubChem CID158432013
Molecular FormulaC51H57BBrN2O4
Molecular Weight852.74 g/mol
Exact Mass851.36
IUPAC Name—
SMILESCCCCC(CC)COc1ccc(-c2ccc3[nH]c4c(-c5cccc(-c6cc(Br)ccn6)c5)cc(-c5ccc(OCC(CC)CCCC)cc5)cc4c3c2)cc1.O[B]O
InChIInChI=1S/C51H55BrN2O2.BH2O2/c1-5-9-12-35(7-3)33-55-44-21-16-37(17-22-44)39-20-25-49-47(29-39)48-31-42(38-18-23-45(24-19-38)56-34-36(8-4)13-10-6-2)30-46(51(48)54-49)40-14-11-15-41(28-40)50-32-43(52)26-27-53-50;2-1-3/h11,14-32,35-36,54H,5-10,12-13,33-34H2,1-4H3;2-3H
InChIKeyXROXYVPZPAPZII-UHFFFAOYSA-N
XLogP13.84
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.74
LogP ≤ 513.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158432013?
The IUPAC name of CID 158432013 (CID 158432013) is not available.
What is the SMILES notation for CID 158432013?
The canonical SMILES for CID 158432013 is CCCCC(CC)COc1ccc(-c2ccc3[nH]c4c(-c5cccc(-c6cc(Br)ccn6)c5)cc(-c5ccc(OCC(CC)CCCC)cc5)cc4c3c2)cc1.O[B]O.
What is the InChIKey of CID 158432013?
The InChIKey is XROXYVPZPAPZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55BrN2O2.BH2O2/c1-5-9-12-35(7-3)33-55-44-21-16-37(17-22-44)39-20-25-49-47(29-39)48-31-42(38-18-23-45(24-19-38)56-34-36(8-4)13-10-6-2)30-46(51(48)54-49)40-14-11-15-41(28-40)50-32-43(52)26-27-53-50;2-1-3/h11,14-32,35-36,54H,5-10,12-13,33-34H2,1-4H3;2-3H.
What are the key properties of CID 158432013?
CID 158432013 has a molecular weight of 852.74 g/mol, XLogP of 13.84, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158432013 is sourced from PubChem (CID 158432013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).