CID 88986761

C27H27BClN5O — CID 88986761

IUPAC—
SMILES[B]c1cnn2c(NCC3CCCN(CC4Cc5ccccc5O4)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H27BClN5O/c28-22-15-31-34-26(13-24(32-27(22)34)21-8-2-3-9-23(21)29)30-14-18-6-5-11-33(16-18)17-20-12-19-7-1-4-10-25(19)35-20/h1-4,7-10,13,15,18,20,30H,5-6,11-12,14,16-17H2
InChIKeyQANBZURWLPUECM-UHFFFAOYSA-N
MW483.81 g/mol
LogP3.97
Rot. Bonds6

About CID 88986761

CID 88986761 (PubChem CID 88986761) has the molecular formula C27H27BClN5O and a molecular weight of 483.81 g/mol.

Molecular Properties

Compound NameCID 88986761
PubChem CID88986761
Molecular FormulaC27H27BClN5O
Molecular Weight483.81 g/mol
Exact Mass483.20
IUPAC Name—
SMILES[B]c1cnn2c(NCC3CCCN(CC4Cc5ccccc5O4)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H27BClN5O/c28-22-15-31-34-26(13-24(32-27(22)34)21-8-2-3-9-23(21)29)30-14-18-6-5-11-33(16-18)17-20-12-19-7-1-4-10-25(19)35-20/h1-4,7-10,13,15,18,20,30H,5-6,11-12,14,16-17H2
InChIKeyQANBZURWLPUECM-UHFFFAOYSA-N
XLogP3.97
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 88986761?
The IUPAC name of CID 88986761 (CID 88986761) is not available.
What is the SMILES notation for CID 88986761?
The canonical SMILES for CID 88986761 is [B]c1cnn2c(NCC3CCCN(CC4Cc5ccccc5O4)C3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 88986761?
The InChIKey is QANBZURWLPUECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BClN5O/c28-22-15-31-34-26(13-24(32-27(22)34)21-8-2-3-9-23(21)29)30-14-18-6-5-11-33(16-18)17-20-12-19-7-1-4-10-25(19)35-20/h1-4,7-10,13,15,18,20,30H,5-6,11-12,14,16-17H2.
What are the key properties of CID 88986761?
CID 88986761 has a molecular weight of 483.81 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986761 is sourced from PubChem (CID 88986761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).