CID 174151837

C28H30BN — CID 174151837

IUPAC—
SMILES[B]C(C)C1(/C=C/C=C(\C=C/C)NC(/C=C\C)=C/C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30BN/c1-5-13-22(7-3)30-23(14-6-2)15-12-20-28(21(4)29)26-18-10-8-16-24(26)25-17-9-11-19-27(25)28/h5-21,30H,1-4H3/b13-5-,14-6-,20-12+,22-7+,23-15+
InChIKeyZWOGESQGXIJCMV-ACHUNHJRSA-N
MW391.37 g/mol
LogP7.02
Rot. Bonds7

About CID 174151837

CID 174151837 (PubChem CID 174151837) has the molecular formula C28H30BN and a molecular weight of 391.37 g/mol.

Molecular Properties

Compound NameCID 174151837
PubChem CID174151837
Molecular FormulaC28H30BN
Molecular Weight391.37 g/mol
Exact Mass391.25
IUPAC Name—
SMILES[B]C(C)C1(/C=C/C=C(\C=C/C)NC(/C=C\C)=C/C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30BN/c1-5-13-22(7-3)30-23(14-6-2)15-12-20-28(21(4)29)26-18-10-8-16-24(26)25-17-9-11-19-27(25)28/h5-21,30H,1-4H3/b13-5-,14-6-,20-12+,22-7+,23-15+
InChIKeyZWOGESQGXIJCMV-ACHUNHJRSA-N
XLogP7.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174151837?
The IUPAC name of CID 174151837 (CID 174151837) is not available.
What is the SMILES notation for CID 174151837?
The canonical SMILES for CID 174151837 is [B]C(C)C1(/C=C/C=C(\C=C/C)NC(/C=C\C)=C/C)c2ccccc2-c2ccccc21.
What is the InChIKey of CID 174151837?
The InChIKey is ZWOGESQGXIJCMV-ACHUNHJRSA-N. The full InChI is InChI=1S/C28H30BN/c1-5-13-22(7-3)30-23(14-6-2)15-12-20-28(21(4)29)26-18-10-8-16-24(26)25-17-9-11-19-27(25)28/h5-21,30H,1-4H3/b13-5-,14-6-,20-12+,22-7+,23-15+.
What are the key properties of CID 174151837?
CID 174151837 has a molecular weight of 391.37 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174151837 is sourced from PubChem (CID 174151837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).