CID 177156487

C17H17BFN7S — CID 177156487

IUPAC—
SMILES[B]C(C)(S)Cc1nc(N)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12
InChIInChI=1S/C17H17BFN7S/c1-17(18,27)9-13-15-11(4-6-26(15)23-16(20)21-13)10-2-3-12-14(8-10)25(7-5-19)24-22-12/h2-4,6,8,27H,5,7,9H2,1H3,(H2,20,23)
InChIKeyFHPLNPOWQZDIQU-UHFFFAOYSA-N
MW381.25 g/mol
LogP2.05
Rot. Bonds5

About CID 177156487

CID 177156487 (PubChem CID 177156487) has the molecular formula C17H17BFN7S and a molecular weight of 381.25 g/mol.

Molecular Properties

Compound NameCID 177156487
PubChem CID177156487
Molecular FormulaC17H17BFN7S
Molecular Weight381.25 g/mol
Exact Mass381.13
IUPAC Name—
SMILES[B]C(C)(S)Cc1nc(N)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12
InChIInChI=1S/C17H17BFN7S/c1-17(18,27)9-13-15-11(4-6-26(15)23-16(20)21-13)10-2-3-12-14(8-10)25(7-5-19)24-22-12/h2-4,6,8,27H,5,7,9H2,1H3,(H2,20,23)
InChIKeyFHPLNPOWQZDIQU-UHFFFAOYSA-N
XLogP2.05
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177156487?
The IUPAC name of CID 177156487 (CID 177156487) is not available.
What is the SMILES notation for CID 177156487?
The canonical SMILES for CID 177156487 is [B]C(C)(S)Cc1nc(N)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12.
What is the InChIKey of CID 177156487?
The InChIKey is FHPLNPOWQZDIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BFN7S/c1-17(18,27)9-13-15-11(4-6-26(15)23-16(20)21-13)10-2-3-12-14(8-10)25(7-5-19)24-22-12/h2-4,6,8,27H,5,7,9H2,1H3,(H2,20,23).
What are the key properties of CID 177156487?
CID 177156487 has a molecular weight of 381.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177156487 is sourced from PubChem (CID 177156487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).