CID 136633888

C27H25BFN5O — CID 136633888

IUPAC—
SMILES[B]c1cnn2c(NCCCN(CF)Cc3cccc4ccccc34)cc(-c3ccccc3O)nc12
InChIInChI=1S/C27H25BFN5O/c28-23-16-31-34-26(15-24(32-27(23)34)22-11-3-4-12-25(22)35)30-13-6-14-33(18-29)17-20-9-5-8-19-7-1-2-10-21(19)20/h1-5,7-12,15-16,30,35H,6,13-14,17-18H2
InChIKeyNNGQWDCMLZGDGX-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.28
Rot. Bonds9

About CID 136633888

CID 136633888 (PubChem CID 136633888) has the molecular formula C27H25BFN5O and a molecular weight of 465.34 g/mol.

Molecular Properties

Compound NameCID 136633888
PubChem CID136633888
Molecular FormulaC27H25BFN5O
Molecular Weight465.34 g/mol
Exact Mass465.21
IUPAC Name—
SMILES[B]c1cnn2c(NCCCN(CF)Cc3cccc4ccccc34)cc(-c3ccccc3O)nc12
InChIInChI=1S/C27H25BFN5O/c28-23-16-31-34-26(15-24(32-27(23)34)22-11-3-4-12-25(22)35)30-13-6-14-33(18-29)17-20-9-5-8-19-7-1-2-10-21(19)20/h1-5,7-12,15-16,30,35H,6,13-14,17-18H2
InChIKeyNNGQWDCMLZGDGX-UHFFFAOYSA-N
XLogP4.28
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.28
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136633888?
The IUPAC name of CID 136633888 (CID 136633888) is not available.
What is the SMILES notation for CID 136633888?
The canonical SMILES for CID 136633888 is [B]c1cnn2c(NCCCN(CF)Cc3cccc4ccccc34)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136633888?
The InChIKey is NNGQWDCMLZGDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BFN5O/c28-23-16-31-34-26(15-24(32-27(23)34)22-11-3-4-12-25(22)35)30-13-6-14-33(18-29)17-20-9-5-8-19-7-1-2-10-21(19)20/h1-5,7-12,15-16,30,35H,6,13-14,17-18H2.
What are the key properties of CID 136633888?
CID 136633888 has a molecular weight of 465.34 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136633888 is sourced from PubChem (CID 136633888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).