CID 176916944

C23H24BN7 — CID 176916944

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCCCC3)nc12
InChIInChI=1S/C23H24BN7/c24-19-15-27-31-21(19)29-22(28-18-6-2-1-3-7-18)30-23(31)26-14-16-9-11-17(12-10-16)20-8-4-5-13-25-20/h4-5,8-13,15,18H,1-3,6-7,14H2,(H2,26,28,29,30)
InChIKeyVSJHDGABHRCHSN-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.34
Rot. Bonds6

About CID 176916944

CID 176916944 (PubChem CID 176916944) has the molecular formula C23H24BN7 and a molecular weight of 409.31 g/mol.

Molecular Properties

Compound NameCID 176916944
PubChem CID176916944
Molecular FormulaC23H24BN7
Molecular Weight409.31 g/mol
Exact Mass409.22
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCCCC3)nc12
InChIInChI=1S/C23H24BN7/c24-19-15-27-31-21(19)29-22(28-18-6-2-1-3-7-18)30-23(31)26-14-16-9-11-17(12-10-16)20-8-4-5-13-25-20/h4-5,8-13,15,18H,1-3,6-7,14H2,(H2,26,28,29,30)
InChIKeyVSJHDGABHRCHSN-UHFFFAOYSA-N
XLogP3.34
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 176916944?
The IUPAC name of CID 176916944 (CID 176916944) is not available.
What is the SMILES notation for CID 176916944?
The canonical SMILES for CID 176916944 is [B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCCCC3)nc12.
What is the InChIKey of CID 176916944?
The InChIKey is VSJHDGABHRCHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN7/c24-19-15-27-31-21(19)29-22(28-18-6-2-1-3-7-18)30-23(31)26-14-16-9-11-17(12-10-16)20-8-4-5-13-25-20/h4-5,8-13,15,18H,1-3,6-7,14H2,(H2,26,28,29,30).
What are the key properties of CID 176916944?
CID 176916944 has a molecular weight of 409.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176916944 is sourced from PubChem (CID 176916944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).