CID 174075026

C28H24BO3 — CID 174075026

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)-c1cccc3cc4c(oc5ccccc54)c-2c13
InChIInChI=1S/C28H24BO3/c1-27(2,30)28(3,4)32-29-17-12-13-20-21(15-17)19-10-7-8-16-14-22-18-9-5-6-11-23(18)31-26(22)25(20)24(16)19/h5-15,30H,1-4H3
InChIKeyYYEFOVKRSDDAPK-UHFFFAOYSA-N
MW419.31 g/mol
LogP6.20
Rot. Bonds4

About CID 174075026

CID 174075026 (PubChem CID 174075026) has the molecular formula C28H24BO3 and a molecular weight of 419.31 g/mol.

Molecular Properties

Compound NameCID 174075026
PubChem CID174075026
Molecular FormulaC28H24BO3
Molecular Weight419.31 g/mol
Exact Mass419.18
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)-c1cccc3cc4c(oc5ccccc54)c-2c13
InChIInChI=1S/C28H24BO3/c1-27(2,30)28(3,4)32-29-17-12-13-20-21(15-17)19-10-7-8-16-14-22-18-9-5-6-11-23(18)31-26(22)25(20)24(16)19/h5-15,30H,1-4H3
InChIKeyYYEFOVKRSDDAPK-UHFFFAOYSA-N
XLogP6.20
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 174075026?
The IUPAC name of CID 174075026 (CID 174075026) is not available.
What is the SMILES notation for CID 174075026?
The canonical SMILES for CID 174075026 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)-c1cccc3cc4c(oc5ccccc54)c-2c13.
What is the InChIKey of CID 174075026?
The InChIKey is YYEFOVKRSDDAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BO3/c1-27(2,30)28(3,4)32-29-17-12-13-20-21(15-17)19-10-7-8-16-14-22-18-9-5-6-11-23(18)31-26(22)25(20)24(16)19/h5-15,30H,1-4H3.
What are the key properties of CID 174075026?
CID 174075026 has a molecular weight of 419.31 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075026 is sourced from PubChem (CID 174075026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).