2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate

C52H60B2N4O4-2 — CID 153294125

IUPAC2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate
SMILESCCCCC(CC)COc1ccc(B2Nc3cccc4ccc(C5C([O-])C(c6ccc7cccc8c7c6NB(c6ccc(OCC(CC)CCCC)cc6)N8)C5[O-])c(c34)N2)cc1
InChIInChI=1S/C52H60B2N4O4/c1-5-9-13-33(7-3)31-61-39-25-21-37(22-26-39)53-55-43-17-11-15-35-19-29-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-30-20-36-16-12-18-44-46(36)50(42)58-54(56-44)38-23-27-40(28-24-38)62-32-34(8-4)14-10-6-2/h11-12,15-30,33-34,47-48,51-52,55-58H,5-10,13-14,31-32H2,1-4H3/q-2
InChIKeyOXRLLOLUTZKDCX-UHFFFAOYSA-N
MW826.70 g/mol
LogP8.99
Rot. Bonds18

About 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate

2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate (PubChem CID 153294125) has the molecular formula C52H60B2N4O4-2 and a molecular weight of 826.70 g/mol. Its IUPAC name is 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate
PubChem CID153294125
Molecular FormulaC52H60B2N4O4-2
Molecular Weight826.70 g/mol
Exact Mass826.48
IUPAC Name2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate
SMILESCCCCC(CC)COc1ccc(B2Nc3cccc4ccc(C5C([O-])C(c6ccc7cccc8c7c6NB(c6ccc(OCC(CC)CCCC)cc6)N8)C5[O-])c(c34)N2)cc1
InChIInChI=1S/C52H60B2N4O4/c1-5-9-13-33(7-3)31-61-39-25-21-37(22-26-39)53-55-43-17-11-15-35-19-29-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-30-20-36-16-12-18-44-46(36)50(42)58-54(56-44)38-23-27-40(28-24-38)62-32-34(8-4)14-10-6-2/h11-12,15-30,33-34,47-48,51-52,55-58H,5-10,13-14,31-32H2,1-4H3/q-2
InChIKeyOXRLLOLUTZKDCX-UHFFFAOYSA-N
XLogP8.99
TPSA112.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.70
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
2-(2-ethylhexoxy)-6-ethynylnaphthalene
CID 102147077
1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
CID 59296842
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
2-ethylhexoxybenzene;methoxyboronic acid
CID 23293414
3-amino-6-(2-ethylhexoxy)-1,3-dihydroindol-2-one
CID 63369732
[4-(2-ethylheptoxy)phenyl]methanol
CID 142083933
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
[4-(2-ethylhexoxy)phenyl]-thiophen-2-yliodanium
CID 19880661

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate (CID 153294125) is 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate is CCCCC(CC)COc1ccc(B2Nc3cccc4ccc(C5C([O-])C(c6ccc7cccc8c7c6NB(c6ccc(OCC(CC)CCCC)cc6)N8)C5[O-])c(c34)N2)cc1.
What is the InChIKey of 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate?
The InChIKey is OXRLLOLUTZKDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60B2N4O4/c1-5-9-13-33(7-3)31-61-39-25-21-37(22-26-39)53-55-43-17-11-15-35-19-29-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-30-20-36-16-12-18-44-46(36)50(42)58-54(56-44)38-23-27-40(28-24-38)62-32-34(8-4)14-10-6-2/h11-12,15-30,33-34,47-48,51-52,55-58H,5-10,13-14,31-32H2,1-4H3/q-2.
What are the key properties of 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate?
2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate has a molecular weight of 826.70 g/mol, XLogP of 8.99, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 153294125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).