CID 174363116

C30H28BO3 — CID 174363116

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2oc3c(-c4ccc(-c5ccccc5)cc4)cccc3c12
InChIInChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-25-14-9-15-26-27(25)24-13-8-12-23(28(24)33-26)22-18-16-21(17-19-22)20-10-6-5-7-11-20/h5-19,32H,1-4H3
InChIKeyUHWBJYXDUYNCLQ-UHFFFAOYSA-N
MW447.36 g/mol
LogP6.73
Rot. Bonds6

About CID 174363116

CID 174363116 (PubChem CID 174363116) has the molecular formula C30H28BO3 and a molecular weight of 447.36 g/mol.

Molecular Properties

Compound NameCID 174363116
PubChem CID174363116
Molecular FormulaC30H28BO3
Molecular Weight447.36 g/mol
Exact Mass447.21
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2oc3c(-c4ccc(-c5ccccc5)cc4)cccc3c12
InChIInChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-25-14-9-15-26-27(25)24-13-8-12-23(28(24)33-26)22-18-16-21(17-19-22)20-10-6-5-7-11-20/h5-19,32H,1-4H3
InChIKeyUHWBJYXDUYNCLQ-UHFFFAOYSA-N
XLogP6.73
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 174363116?
The IUPAC name of CID 174363116 (CID 174363116) is not available.
What is the SMILES notation for CID 174363116?
The canonical SMILES for CID 174363116 is CC(C)(O)C(C)(C)O[B]c1cccc2oc3c(-c4ccc(-c5ccccc5)cc4)cccc3c12.
What is the InChIKey of CID 174363116?
The InChIKey is UHWBJYXDUYNCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-25-14-9-15-26-27(25)24-13-8-12-23(28(24)33-26)22-18-16-21(17-19-22)20-10-6-5-7-11-20/h5-19,32H,1-4H3.
What are the key properties of CID 174363116?
CID 174363116 has a molecular weight of 447.36 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174363116 is sourced from PubChem (CID 174363116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).