CID 70806434

C21H19BBrClN5O — CID 70806434

IUPAC—
SMILESCO[B]NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
InChIInChI=1S/C21H19BBrClN5O/c1-30-22-26-12-15-6-4-5-14(9-15)11-25-20-10-19(16-7-2-3-8-18(16)24)28-21-17(23)13-27-29(20)21/h2-10,13,25-26H,11-12H2,1H3
InChIKeyDVKPTPJUAHNRQK-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.69
Rot. Bonds8

About CID 70806434

CID 70806434 (PubChem CID 70806434) has the molecular formula C21H19BBrClN5O and a molecular weight of 483.59 g/mol.

Molecular Properties

Compound NameCID 70806434
PubChem CID70806434
Molecular FormulaC21H19BBrClN5O
Molecular Weight483.59 g/mol
Exact Mass482.06
IUPAC Name—
SMILESCO[B]NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
InChIInChI=1S/C21H19BBrClN5O/c1-30-22-26-12-15-6-4-5-14(9-15)11-25-20-10-19(16-7-2-3-8-18(16)24)28-21-17(23)13-27-29(20)21/h2-10,13,25-26H,11-12H2,1H3
InChIKeyDVKPTPJUAHNRQK-UHFFFAOYSA-N
XLogP4.69
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70806434?
The IUPAC name of CID 70806434 (CID 70806434) is not available.
What is the SMILES notation for CID 70806434?
The canonical SMILES for CID 70806434 is CO[B]NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.
What is the InChIKey of CID 70806434?
The InChIKey is DVKPTPJUAHNRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BBrClN5O/c1-30-22-26-12-15-6-4-5-14(9-15)11-25-20-10-19(16-7-2-3-8-18(16)24)28-21-17(23)13-27-29(20)21/h2-10,13,25-26H,11-12H2,1H3.
What are the key properties of CID 70806434?
CID 70806434 has a molecular weight of 483.59 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70806434 is sourced from PubChem (CID 70806434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).