octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate

C54H56B2N4O6 — CID 140837699

IUPACoctyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(C(=O)OCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
InChIInChI=1S/C54H56B2N4O6/c1-3-5-7-9-11-13-33-65-53(63)37-21-27-39(28-22-37)55-57-43-19-15-17-35-25-31-41(49(59-55)45(35)43)47-51(61)48(52(47)62)42-32-26-36-18-16-20-44-46(36)50(42)60-56(58-44)40-29-23-38(24-30-40)54(64)66-34-14-12-10-8-6-4-2/h15-32,57-59,61H,3-14,33-34H2,1-2H3/b48-42-
InChIKeyHFSWDQBKMABQNS-LIHZNPIGSA-N
MW878.69 g/mol
LogP9.40
Rot. Bonds19

About octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate

octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate (PubChem CID 140837699) has the molecular formula C54H56B2N4O6 and a molecular weight of 878.69 g/mol. Its IUPAC name is octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate.

Molecular Properties

Compound Nameoctyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate
PubChem CID140837699
Molecular FormulaC54H56B2N4O6
Molecular Weight878.69 g/mol
Exact Mass878.44
IUPAC Nameoctyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(C(=O)OCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
InChIInChI=1S/C54H56B2N4O6/c1-3-5-7-9-11-13-33-65-53(63)37-21-27-39(28-22-37)55-57-43-19-15-17-35-25-31-41(49(59-55)45(35)43)47-51(61)48(52(47)62)42-32-26-36-18-16-20-44-46(36)50(42)60-56(58-44)40-29-23-38(24-30-40)54(64)66-34-14-12-10-8-6-4-2/h15-32,57-59,61H,3-14,33-34H2,1-2H3/b48-42-
InChIKeyHFSWDQBKMABQNS-LIHZNPIGSA-N
XLogP9.40
TPSA138.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.69
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate?
The IUPAC name of octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate (CID 140837699) is octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate.
What is the SMILES notation for octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate?
The canonical SMILES for octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate is CCCCCCCCOC(=O)c1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(C(=O)OCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.
What is the InChIKey of octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate?
The InChIKey is HFSWDQBKMABQNS-LIHZNPIGSA-N. The full InChI is InChI=1S/C54H56B2N4O6/c1-3-5-7-9-11-13-33-65-53(63)37-21-27-39(28-22-37)55-57-43-19-15-17-35-25-31-41(49(59-55)45(35)43)47-51(61)48(52(47)62)42-32-26-36-18-16-20-44-46(36)50(42)60-56(58-44)40-29-23-38(24-30-40)54(64)66-34-14-12-10-8-6-4-2/h15-32,57-59,61H,3-14,33-34H2,1-2H3/b48-42-.
What are the key properties of octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate?
octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate has a molecular weight of 878.69 g/mol, XLogP of 9.40, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[6-[(3Z)-2-hydroxy-3-[3-(4-octoxycarbonylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-4-oxocyclobuten-1-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]benzoate is sourced from PubChem (CID 140837699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).