CID 89277694

C29H19BClN3 — CID 89277694

IUPAC—
SMILES[B]c1ccc2[nH]cc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccc(Cl)cc4)[nH]3)c2c1
InChIInChI=1S/C29H19BClN3/c30-22-12-15-26-24(16-22)25(17-32-26)29-33-27(28(34-29)21-10-13-23(31)14-11-21)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,32H,(H,33,34)
InChIKeyVDBJHIMRAJBFFA-UHFFFAOYSA-N
MW455.76 g/mol
LogP7.01
Rot. Bonds4

About CID 89277694

CID 89277694 (PubChem CID 89277694) has the molecular formula C29H19BClN3 and a molecular weight of 455.76 g/mol.

Molecular Properties

Compound NameCID 89277694
PubChem CID89277694
Molecular FormulaC29H19BClN3
Molecular Weight455.76 g/mol
Exact Mass455.14
IUPAC Name—
SMILES[B]c1ccc2[nH]cc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccc(Cl)cc4)[nH]3)c2c1
InChIInChI=1S/C29H19BClN3/c30-22-12-15-26-24(16-22)25(17-32-26)29-33-27(28(34-29)21-10-13-23(31)14-11-21)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,32H,(H,33,34)
InChIKeyVDBJHIMRAJBFFA-UHFFFAOYSA-N
XLogP7.01
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.76
LogP ≤ 57.01
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 89277694?
The IUPAC name of CID 89277694 (CID 89277694) is not available.
What is the SMILES notation for CID 89277694?
The canonical SMILES for CID 89277694 is [B]c1ccc2[nH]cc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccc(Cl)cc4)[nH]3)c2c1.
What is the InChIKey of CID 89277694?
The InChIKey is VDBJHIMRAJBFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BClN3/c30-22-12-15-26-24(16-22)25(17-32-26)29-33-27(28(34-29)21-10-13-23(31)14-11-21)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,32H,(H,33,34).
What are the key properties of CID 89277694?
CID 89277694 has a molecular weight of 455.76 g/mol, XLogP of 7.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277694 is sourced from PubChem (CID 89277694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).