CID 155576790

C24H16BF4N7 — CID 155576790

IUPAC—
SMILES[B]n1nc2c(c1C)C(c1ccc(-c3cnn(C(F)(F)F)c3)cc1F)N(c1ccn3ccnc3c1)C2=C
InChIInChI=1S/C24H16BF4N7/c1-13-21-22(32-36(13)25)14(2)35(17-5-7-33-8-6-30-20(33)10-17)23(21)18-4-3-15(9-19(18)26)16-11-31-34(12-16)24(27,28)29/h3-12,23H,2H2,1H3
InChIKeyGMCYUZKSBUIBAY-UHFFFAOYSA-N
MW489.25 g/mol
LogP4.83
Rot. Bonds3

About CID 155576790

CID 155576790 (PubChem CID 155576790) has the molecular formula C24H16BF4N7 and a molecular weight of 489.25 g/mol.

Molecular Properties

Compound NameCID 155576790
PubChem CID155576790
Molecular FormulaC24H16BF4N7
Molecular Weight489.25 g/mol
Exact Mass489.15
IUPAC Name—
SMILES[B]n1nc2c(c1C)C(c1ccc(-c3cnn(C(F)(F)F)c3)cc1F)N(c1ccn3ccnc3c1)C2=C
InChIInChI=1S/C24H16BF4N7/c1-13-21-22(32-36(13)25)14(2)35(17-5-7-33-8-6-30-20(33)10-17)23(21)18-4-3-15(9-19(18)26)16-11-31-34(12-16)24(27,28)29/h3-12,23H,2H2,1H3
InChIKeyGMCYUZKSBUIBAY-UHFFFAOYSA-N
XLogP4.83
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 155576790?
The IUPAC name of CID 155576790 (CID 155576790) is not available.
What is the SMILES notation for CID 155576790?
The canonical SMILES for CID 155576790 is [B]n1nc2c(c1C)C(c1ccc(-c3cnn(C(F)(F)F)c3)cc1F)N(c1ccn3ccnc3c1)C2=C.
What is the InChIKey of CID 155576790?
The InChIKey is GMCYUZKSBUIBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BF4N7/c1-13-21-22(32-36(13)25)14(2)35(17-5-7-33-8-6-30-20(33)10-17)23(21)18-4-3-15(9-19(18)26)16-11-31-34(12-16)24(27,28)29/h3-12,23H,2H2,1H3.
What are the key properties of CID 155576790?
CID 155576790 has a molecular weight of 489.25 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155576790 is sourced from PubChem (CID 155576790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).