CID 171558633

C35H44BNO4 — CID 171558633

IUPAC—
SMILESC1CCC1.[B]CC(C)CC1CCC1Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CCO)c2)c1
InChIInChI=1S/C31H36BNO4.C4H8/c1-21(19-32)13-25-9-10-29(25)33-28-16-23(20-37-30-8-3-2-6-26(30)18-31(35)36)15-27(17-28)24-7-4-5-22(14-24)11-12-34;1-2-4-3-1/h2-8,14-17,21,25,29,33-34H,9-13,18-20H2,1H3,(H,35,36);1-4H2
InChIKeyXCAHNCFVWQDUOO-UHFFFAOYSA-N
MW553.55 g/mol
LogP7.46
Rot. Bonds13

About CID 171558633

CID 171558633 (PubChem CID 171558633) has the molecular formula C35H44BNO4 and a molecular weight of 553.55 g/mol.

Molecular Properties

Compound NameCID 171558633
PubChem CID171558633
Molecular FormulaC35H44BNO4
Molecular Weight553.55 g/mol
Exact Mass553.34
IUPAC Name—
SMILESC1CCC1.[B]CC(C)CC1CCC1Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CCO)c2)c1
InChIInChI=1S/C31H36BNO4.C4H8/c1-21(19-32)13-25-9-10-29(25)33-28-16-23(20-37-30-8-3-2-6-26(30)18-31(35)36)15-27(17-28)24-7-4-5-22(14-24)11-12-34;1-2-4-3-1/h2-8,14-17,21,25,29,33-34H,9-13,18-20H2,1H3,(H,35,36);1-4H2
InChIKeyXCAHNCFVWQDUOO-UHFFFAOYSA-N
XLogP7.46
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 171558633?
The IUPAC name of CID 171558633 (CID 171558633) is not available.
What is the SMILES notation for CID 171558633?
The canonical SMILES for CID 171558633 is C1CCC1.[B]CC(C)CC1CCC1Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CCO)c2)c1.
What is the InChIKey of CID 171558633?
The InChIKey is XCAHNCFVWQDUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BNO4.C4H8/c1-21(19-32)13-25-9-10-29(25)33-28-16-23(20-37-30-8-3-2-6-26(30)18-31(35)36)15-27(17-28)24-7-4-5-22(14-24)11-12-34;1-2-4-3-1/h2-8,14-17,21,25,29,33-34H,9-13,18-20H2,1H3,(H,35,36);1-4H2.
What are the key properties of CID 171558633?
CID 171558633 has a molecular weight of 553.55 g/mol, XLogP of 7.46, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171558633 is sourced from PubChem (CID 171558633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).