CID 88915615

C33H19BBrCl2N3 — CID 88915615

IUPAC—
SMILES[B]c1cc(Br)cc(-c2nc(-c3cc(Cl)cc(-c4ccccc4)c3)nc(-c3cc(Cl)cc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C33H19BBrCl2N3/c34-27-13-26(14-28(35)19-27)33-39-31(24-11-22(15-29(36)17-24)20-7-3-1-4-8-20)38-32(40-33)25-12-23(16-30(37)18-25)21-9-5-2-6-10-21/h1-19H
InChIKeyKUFHVHCCPRQKQP-UHFFFAOYSA-N
MW619.16 g/mol
LogP9.07
Rot. Bonds5

About CID 88915615

CID 88915615 (PubChem CID 88915615) has the molecular formula C33H19BBrCl2N3 and a molecular weight of 619.16 g/mol.

Molecular Properties

Compound NameCID 88915615
PubChem CID88915615
Molecular FormulaC33H19BBrCl2N3
Molecular Weight619.16 g/mol
Exact Mass617.02
IUPAC Name—
SMILES[B]c1cc(Br)cc(-c2nc(-c3cc(Cl)cc(-c4ccccc4)c3)nc(-c3cc(Cl)cc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C33H19BBrCl2N3/c34-27-13-26(14-28(35)19-27)33-39-31(24-11-22(15-29(36)17-24)20-7-3-1-4-8-20)38-32(40-33)25-12-23(16-30(37)18-25)21-9-5-2-6-10-21/h1-19H
InChIKeyKUFHVHCCPRQKQP-UHFFFAOYSA-N
XLogP9.07
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.16
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 88915615?
The IUPAC name of CID 88915615 (CID 88915615) is not available.
What is the SMILES notation for CID 88915615?
The canonical SMILES for CID 88915615 is [B]c1cc(Br)cc(-c2nc(-c3cc(Cl)cc(-c4ccccc4)c3)nc(-c3cc(Cl)cc(-c4ccccc4)c3)n2)c1.
What is the InChIKey of CID 88915615?
The InChIKey is KUFHVHCCPRQKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19BBrCl2N3/c34-27-13-26(14-28(35)19-27)33-39-31(24-11-22(15-29(36)17-24)20-7-3-1-4-8-20)38-32(40-33)25-12-23(16-30(37)18-25)21-9-5-2-6-10-21/h1-19H.
What are the key properties of CID 88915615?
CID 88915615 has a molecular weight of 619.16 g/mol, XLogP of 9.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88915615 is sourced from PubChem (CID 88915615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).