CID 89277665

C24H17BBrN3 — CID 89277665

IUPAC—
SMILES[B]c1ccc(-c2[nH]c(-c3c(C)[nH]c4ccccc34)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H17BBrN3/c1-14-21(19-4-2-3-5-20(19)27-14)24-28-22(15-6-10-17(25)11-7-15)23(29-24)16-8-12-18(26)13-9-16/h2-13,27H,1H3,(H,28,29)
InChIKeyKSDQJRYOKNLDRR-UHFFFAOYSA-N
MW438.14 g/mol
LogP5.76
Rot. Bonds3

About CID 89277665

CID 89277665 (PubChem CID 89277665) has the molecular formula C24H17BBrN3 and a molecular weight of 438.14 g/mol.

Molecular Properties

Compound NameCID 89277665
PubChem CID89277665
Molecular FormulaC24H17BBrN3
Molecular Weight438.14 g/mol
Exact Mass437.07
IUPAC Name—
SMILES[B]c1ccc(-c2[nH]c(-c3c(C)[nH]c4ccccc34)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H17BBrN3/c1-14-21(19-4-2-3-5-20(19)27-14)24-28-22(15-6-10-17(25)11-7-15)23(29-24)16-8-12-18(26)13-9-16/h2-13,27H,1H3,(H,28,29)
InChIKeyKSDQJRYOKNLDRR-UHFFFAOYSA-N
XLogP5.76
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.14
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89277665?
The IUPAC name of CID 89277665 (CID 89277665) is not available.
What is the SMILES notation for CID 89277665?
The canonical SMILES for CID 89277665 is [B]c1ccc(-c2[nH]c(-c3c(C)[nH]c4ccccc34)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of CID 89277665?
The InChIKey is KSDQJRYOKNLDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BBrN3/c1-14-21(19-4-2-3-5-20(19)27-14)24-28-22(15-6-10-17(25)11-7-15)23(29-24)16-8-12-18(26)13-9-16/h2-13,27H,1H3,(H,28,29).
What are the key properties of CID 89277665?
CID 89277665 has a molecular weight of 438.14 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277665 is sourced from PubChem (CID 89277665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).