CID 158487593

C52H59BN5O6 — CID 158487593

IUPAC—
SMILESO=C(O)c1c[nH]c2cccc(C3CC3)c12.O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(C3CC3)c12.O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(C3CC3)c12.[B]
InChIInChI=1S/2C20H24N2O2.C12H11NO2.B/c2*23-19(24-13-20-6-9-22(10-7-20)11-8-20)16-12-21-17-3-1-2-15(18(16)17)14-4-5-14;14-12(15)9-6-13-10-3-1-2-8(11(9)10)7-4-5-7;/h2*1-3,12,14,21H,4-11,13H2;1-3,6-7,13H,4-5H2,(H,14,15);
InChIKeyPNIQQTIWNMJDCX-UHFFFAOYSA-N
MW860.89 g/mol
LogP9.74
Rot. Bonds10

About CID 158487593

CID 158487593 (PubChem CID 158487593) has the molecular formula C52H59BN5O6 and a molecular weight of 860.89 g/mol.

Molecular Properties

Compound NameCID 158487593
PubChem CID158487593
Molecular FormulaC52H59BN5O6
Molecular Weight860.89 g/mol
Exact Mass860.46
IUPAC Name—
SMILESO=C(O)c1c[nH]c2cccc(C3CC3)c12.O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(C3CC3)c12.O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(C3CC3)c12.[B]
InChIInChI=1S/2C20H24N2O2.C12H11NO2.B/c2*23-19(24-13-20-6-9-22(10-7-20)11-8-20)16-12-21-17-3-1-2-15(18(16)17)14-4-5-14;14-12(15)9-6-13-10-3-1-2-8(11(9)10)7-4-5-7;/h2*1-3,12,14,21H,4-11,13H2;1-3,6-7,13H,4-5H2,(H,14,15);
InChIKeyPNIQQTIWNMJDCX-UHFFFAOYSA-N
XLogP9.74
TPSA143.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.89
LogP ≤ 59.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 158487593?
The IUPAC name of CID 158487593 (CID 158487593) is not available.
What is the SMILES notation for CID 158487593?
The canonical SMILES for CID 158487593 is O=C(O)c1c[nH]c2cccc(C3CC3)c12.O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(C3CC3)c12.O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(C3CC3)c12.[B].
What is the InChIKey of CID 158487593?
The InChIKey is PNIQQTIWNMJDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2O2.C12H11NO2.B/c2*23-19(24-13-20-6-9-22(10-7-20)11-8-20)16-12-21-17-3-1-2-15(18(16)17)14-4-5-14;14-12(15)9-6-13-10-3-1-2-8(11(9)10)7-4-5-7;/h2*1-3,12,14,21H,4-11,13H2;1-3,6-7,13H,4-5H2,(H,14,15);.
What are the key properties of CID 158487593?
CID 158487593 has a molecular weight of 860.89 g/mol, XLogP of 9.74, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158487593 is sourced from PubChem (CID 158487593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).