CID 174062661

C33H40BClNO3 — CID 174062661

IUPAC—
SMILESO=C(CCl)N(Cc1ccccc1)c1ccc(Oc2ccc(O[B]C3CCCCCCCCCCC3)cc2)cc1
InChIInChI=1S/C33H40BClNO3/c35-25-33(37)36(26-27-13-9-8-10-14-27)29-17-19-30(20-18-29)38-31-21-23-32(24-22-31)39-34-28-15-11-6-4-2-1-3-5-7-12-16-28/h8-10,13-14,17-24,28H,1-7,11-12,15-16,25-26H2
InChIKeyDBYJZOHTRPNNMS-UHFFFAOYSA-N
MW544.95 g/mol
LogP9.34
Rot. Bonds9

About CID 174062661

CID 174062661 (PubChem CID 174062661) has the molecular formula C33H40BClNO3 and a molecular weight of 544.95 g/mol.

Molecular Properties

Compound NameCID 174062661
PubChem CID174062661
Molecular FormulaC33H40BClNO3
Molecular Weight544.95 g/mol
Exact Mass544.28
IUPAC Name—
SMILESO=C(CCl)N(Cc1ccccc1)c1ccc(Oc2ccc(O[B]C3CCCCCCCCCCC3)cc2)cc1
InChIInChI=1S/C33H40BClNO3/c35-25-33(37)36(26-27-13-9-8-10-14-27)29-17-19-30(20-18-29)38-31-21-23-32(24-22-31)39-34-28-15-11-6-4-2-1-3-5-7-12-16-28/h8-10,13-14,17-24,28H,1-7,11-12,15-16,25-26H2
InChIKeyDBYJZOHTRPNNMS-UHFFFAOYSA-N
XLogP9.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 174062661?
The IUPAC name of CID 174062661 (CID 174062661) is not available.
What is the SMILES notation for CID 174062661?
The canonical SMILES for CID 174062661 is O=C(CCl)N(Cc1ccccc1)c1ccc(Oc2ccc(O[B]C3CCCCCCCCCCC3)cc2)cc1.
What is the InChIKey of CID 174062661?
The InChIKey is DBYJZOHTRPNNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BClNO3/c35-25-33(37)36(26-27-13-9-8-10-14-27)29-17-19-30(20-18-29)38-31-21-23-32(24-22-31)39-34-28-15-11-6-4-2-1-3-5-7-12-16-28/h8-10,13-14,17-24,28H,1-7,11-12,15-16,25-26H2.
What are the key properties of CID 174062661?
CID 174062661 has a molecular weight of 544.95 g/mol, XLogP of 9.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062661 is sourced from PubChem (CID 174062661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).