CID 59730721

C26H29BN2V- — CID 59730721

IUPAC—
SMILES[NH-]CC1(c2ccccc2)CCN(C[B]C(c2ccccc2)c2ccccc2)CC1.[V]
InChIInChI=1S/C26H29BN2.V/c28-20-26(24-14-8-3-9-15-24)16-18-29(19-17-26)21-27-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23;/h1-15,25,28H,16-21H2;/q-1;
InChIKeyWUXLPFGYQOOZCD-UHFFFAOYSA-N
MW431.29 g/mol
LogP5.52
Rot. Bonds7

About CID 59730721

CID 59730721 (PubChem CID 59730721) has the molecular formula C26H29BN2V- and a molecular weight of 431.29 g/mol.

Molecular Properties

Compound NameCID 59730721
PubChem CID59730721
Molecular FormulaC26H29BN2V-
Molecular Weight431.29 g/mol
Exact Mass431.19
IUPAC Name—
SMILES[NH-]CC1(c2ccccc2)CCN(C[B]C(c2ccccc2)c2ccccc2)CC1.[V]
InChIInChI=1S/C26H29BN2.V/c28-20-26(24-14-8-3-9-15-24)16-18-29(19-17-26)21-27-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23;/h1-15,25,28H,16-21H2;/q-1;
InChIKeyWUXLPFGYQOOZCD-UHFFFAOYSA-N
XLogP5.52
TPSA27.04 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 59730721?
The IUPAC name of CID 59730721 (CID 59730721) is not available.
What is the SMILES notation for CID 59730721?
The canonical SMILES for CID 59730721 is [NH-]CC1(c2ccccc2)CCN(C[B]C(c2ccccc2)c2ccccc2)CC1.[V].
What is the InChIKey of CID 59730721?
The InChIKey is WUXLPFGYQOOZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2.V/c28-20-26(24-14-8-3-9-15-24)16-18-29(19-17-26)21-27-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23;/h1-15,25,28H,16-21H2;/q-1;.
What are the key properties of CID 59730721?
CID 59730721 has a molecular weight of 431.29 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59730721 is sourced from PubChem (CID 59730721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).