CID 71216857

C29H23BBrN2 — CID 71216857

IUPAC—
SMILESC[B]c1ccc(-c2ccc(C3=NCCN=C3c3ccc(-c4ccc(Br)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H23BBrN2/c1-30-26-14-10-22(11-15-26)20-2-6-24(7-3-20)28-29(33-19-18-32-28)25-8-4-21(5-9-25)23-12-16-27(31)17-13-23/h2-17H,18-19H2,1H3
InChIKeyYTWBSAAIANEABU-UHFFFAOYSA-N
MW490.23 g/mol
LogP6.45
Rot. Bonds5

About CID 71216857

CID 71216857 (PubChem CID 71216857) has the molecular formula C29H23BBrN2 and a molecular weight of 490.23 g/mol.

Molecular Properties

Compound NameCID 71216857
PubChem CID71216857
Molecular FormulaC29H23BBrN2
Molecular Weight490.23 g/mol
Exact Mass489.11
IUPAC Name—
SMILESC[B]c1ccc(-c2ccc(C3=NCCN=C3c3ccc(-c4ccc(Br)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H23BBrN2/c1-30-26-14-10-22(11-15-26)20-2-6-24(7-3-20)28-29(33-19-18-32-28)25-8-4-21(5-9-25)23-12-16-27(31)17-13-23/h2-17H,18-19H2,1H3
InChIKeyYTWBSAAIANEABU-UHFFFAOYSA-N
XLogP6.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.23
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 71216857?
The IUPAC name of CID 71216857 (CID 71216857) is not available.
What is the SMILES notation for CID 71216857?
The canonical SMILES for CID 71216857 is C[B]c1ccc(-c2ccc(C3=NCCN=C3c3ccc(-c4ccc(Br)cc4)cc3)cc2)cc1.
What is the InChIKey of CID 71216857?
The InChIKey is YTWBSAAIANEABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BBrN2/c1-30-26-14-10-22(11-15-26)20-2-6-24(7-3-20)28-29(33-19-18-32-28)25-8-4-21(5-9-25)23-12-16-27(31)17-13-23/h2-17H,18-19H2,1H3.
What are the key properties of CID 71216857?
CID 71216857 has a molecular weight of 490.23 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71216857 is sourced from PubChem (CID 71216857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).