CID 89056123

C24H23BCl2N6 — CID 89056123

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc12
InChIInChI=1S/C24H23BCl2N6/c25-20-14-30-33-23(29-13-16-2-1-7-28-12-16)11-22(31-24(20)33)17-5-8-32(9-6-17)15-18-10-19(26)3-4-21(18)27/h1-4,7,10-12,14,17,29H,5-6,8-9,13,15H2
InChIKeyMYJIQUHJTXKHGJ-UHFFFAOYSA-N
MW477.21 g/mol
LogP4.22
Rot. Bonds6

About CID 89056123

CID 89056123 (PubChem CID 89056123) has the molecular formula C24H23BCl2N6 and a molecular weight of 477.21 g/mol.

Molecular Properties

Compound NameCID 89056123
PubChem CID89056123
Molecular FormulaC24H23BCl2N6
Molecular Weight477.21 g/mol
Exact Mass476.15
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc12
InChIInChI=1S/C24H23BCl2N6/c25-20-14-30-33-23(29-13-16-2-1-7-28-12-16)11-22(31-24(20)33)17-5-8-32(9-6-17)15-18-10-19(26)3-4-21(18)27/h1-4,7,10-12,14,17,29H,5-6,8-9,13,15H2
InChIKeyMYJIQUHJTXKHGJ-UHFFFAOYSA-N
XLogP4.22
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.21
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 89298098

Frequently Asked Questions

What is the IUPAC name of CID 89056123?
The IUPAC name of CID 89056123 (CID 89056123) is not available.
What is the SMILES notation for CID 89056123?
The canonical SMILES for CID 89056123 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc12.
What is the InChIKey of CID 89056123?
The InChIKey is MYJIQUHJTXKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BCl2N6/c25-20-14-30-33-23(29-13-16-2-1-7-28-12-16)11-22(31-24(20)33)17-5-8-32(9-6-17)15-18-10-19(26)3-4-21(18)27/h1-4,7,10-12,14,17,29H,5-6,8-9,13,15H2.
What are the key properties of CID 89056123?
CID 89056123 has a molecular weight of 477.21 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056123 is sourced from PubChem (CID 89056123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).