CID 161053768

C38H31B2O6 — CID 161053768

IUPAC—
SMILESCC1(C)OB(c2cccc3oc4ccc5ccccc5c4c23)OC1(C)C.O[B]Oc1cccc2oc3ccc4ccccc4c3c12
InChIInChI=1S/C22H21BO3.C16H10BO3/c1-21(2)22(3,4)26-23(25-21)16-10-7-11-17-20(16)19-15-9-6-5-8-14(15)12-13-18(19)24-17;18-17-20-14-7-3-6-12-16(14)15-11-5-2-1-4-10(11)8-9-13(15)19-12/h5-13H,1-4H3;1-9,18H
InChIKeyOWRLZCWCAOWLEV-UHFFFAOYSA-N
MW605.28 g/mol
LogP8.68
Rot. Bonds3

About CID 161053768

CID 161053768 (PubChem CID 161053768) has the molecular formula C38H31B2O6 and a molecular weight of 605.28 g/mol.

Molecular Properties

Compound NameCID 161053768
PubChem CID161053768
Molecular FormulaC38H31B2O6
Molecular Weight605.28 g/mol
Exact Mass605.23
IUPAC Name—
SMILESCC1(C)OB(c2cccc3oc4ccc5ccccc5c4c23)OC1(C)C.O[B]Oc1cccc2oc3ccc4ccccc4c3c12
InChIInChI=1S/C22H21BO3.C16H10BO3/c1-21(2)22(3,4)26-23(25-21)16-10-7-11-17-20(16)19-15-9-6-5-8-14(15)12-13-18(19)24-17;18-17-20-14-7-3-6-12-16(14)15-11-5-2-1-4-10(11)8-9-13(15)19-12/h5-13H,1-4H3;1-9,18H
InChIKeyOWRLZCWCAOWLEV-UHFFFAOYSA-N
XLogP8.68
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.28
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161053768?
The IUPAC name of CID 161053768 (CID 161053768) is not available.
What is the SMILES notation for CID 161053768?
The canonical SMILES for CID 161053768 is CC1(C)OB(c2cccc3oc4ccc5ccccc5c4c23)OC1(C)C.O[B]Oc1cccc2oc3ccc4ccccc4c3c12.
What is the InChIKey of CID 161053768?
The InChIKey is OWRLZCWCAOWLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.C16H10BO3/c1-21(2)22(3,4)26-23(25-21)16-10-7-11-17-20(16)19-15-9-6-5-8-14(15)12-13-18(19)24-17;18-17-20-14-7-3-6-12-16(14)15-11-5-2-1-4-10(11)8-9-13(15)19-12/h5-13H,1-4H3;1-9,18H.
What are the key properties of CID 161053768?
CID 161053768 has a molecular weight of 605.28 g/mol, XLogP of 8.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161053768 is sourced from PubChem (CID 161053768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).