CID 139167021

C36H25B2F4N5 — CID 139167021

IUPAC—
SMILESF[B-]1(F)n2cccc2[C+](c2ccc(N(c3ccccc3)c3ccc([C+]4c5cccn5[B-](F)(F)n5cccc54)cc3)cc2)c2cccn21
InChIInChI=1S/C36H25B2F4N5/c39-37(40)43-22-4-10-31(43)35(32-11-5-23-44(32)37)26-14-18-29(19-15-26)47(28-8-2-1-3-9-28)30-20-16-27(17-21-30)36-33-12-6-24-45(33)38(41,42)46-25-7-13-34(36)46/h1-25H
InChIKeyKTIYLJUQHISLER-UHFFFAOYSA-N
MW625.25 g/mol
LogP8.57
Rot. Bonds5

About CID 139167021

CID 139167021 (PubChem CID 139167021) has the molecular formula C36H25B2F4N5 and a molecular weight of 625.25 g/mol.

Molecular Properties

Compound NameCID 139167021
PubChem CID139167021
Molecular FormulaC36H25B2F4N5
Molecular Weight625.25 g/mol
Exact Mass625.22
IUPAC Name—
SMILESF[B-]1(F)n2cccc2[C+](c2ccc(N(c3ccccc3)c3ccc([C+]4c5cccn5[B-](F)(F)n5cccc54)cc3)cc2)c2cccn21
InChIInChI=1S/C36H25B2F4N5/c39-37(40)43-22-4-10-31(43)35(32-11-5-23-44(32)37)26-14-18-29(19-15-26)47(28-8-2-1-3-9-28)30-20-16-27(17-21-30)36-33-12-6-24-45(33)38(41,42)46-25-7-13-34(36)46/h1-25H
InChIKeyKTIYLJUQHISLER-UHFFFAOYSA-N
XLogP8.57
TPSA22.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.25
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139167021?
The IUPAC name of CID 139167021 (CID 139167021) is not available.
What is the SMILES notation for CID 139167021?
The canonical SMILES for CID 139167021 is F[B-]1(F)n2cccc2[C+](c2ccc(N(c3ccccc3)c3ccc([C+]4c5cccn5[B-](F)(F)n5cccc54)cc3)cc2)c2cccn21.
What is the InChIKey of CID 139167021?
The InChIKey is KTIYLJUQHISLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25B2F4N5/c39-37(40)43-22-4-10-31(43)35(32-11-5-23-44(32)37)26-14-18-29(19-15-26)47(28-8-2-1-3-9-28)30-20-16-27(17-21-30)36-33-12-6-24-45(33)38(41,42)46-25-7-13-34(36)46/h1-25H.
What are the key properties of CID 139167021?
CID 139167021 has a molecular weight of 625.25 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139167021 is sourced from PubChem (CID 139167021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).