(4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one

C56H60B2N4O4 — CID 140840418

IUPAC(4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
SMILESC=CCCCCCCCCOc1ccccc1B1N=c2/c(=C3/C(=O)C(c4ccc5cccc6c5c4NB(c4ccccc4OCCCCCCCCC=C)N6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C56H60B2N4O4/c1-3-5-7-9-11-13-15-21-37-65-47-31-19-17-27-43(47)57-59-45-29-23-25-39-33-35-41(53(61-57)49(39)45)51-55(63)52(56(51)64)42-36-34-40-26-24-30-46-50(40)54(42)62-58(60-46)44-28-18-20-32-48(44)66-38-22-16-14-12-10-8-6-4-2/h3-4,17-20,23-36,59-61,63H,1-2,5-16,21-22,37-38H2/b52-42+
InChIKeyBOKMJFRMTSHQNZ-XJKKGHOQSA-N
MW874.74 g/mol
LogP10.96
Rot. Bonds23

About (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one

(4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 140840418) has the molecular formula C56H60B2N4O4 and a molecular weight of 874.74 g/mol. Its IUPAC name is (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID140840418
Molecular FormulaC56H60B2N4O4
Molecular Weight874.74 g/mol
Exact Mass874.48
IUPAC Name(4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
SMILESC=CCCCCCCCCOc1ccccc1B1N=c2/c(=C3/C(=O)C(c4ccc5cccc6c5c4NB(c4ccccc4OCCCCCCCCC=C)N6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C56H60B2N4O4/c1-3-5-7-9-11-13-15-21-37-65-47-31-19-17-27-43(47)57-59-45-29-23-25-39-33-35-41(53(61-57)49(39)45)51-55(63)52(56(51)64)42-36-34-40-26-24-30-46-50(40)54(42)62-58(60-46)44-28-18-20-32-48(44)66-38-22-16-14-12-10-8-6-4-2/h3-4,17-20,23-36,59-61,63H,1-2,5-16,21-22,37-38H2/b52-42+
InChIKeyBOKMJFRMTSHQNZ-XJKKGHOQSA-N
XLogP10.96
TPSA104.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.74
LogP ≤ 510.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one (CID 140840418) is (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one is C=CCCCCCCCCOc1ccccc1B1N=c2/c(=C3/C(=O)C(c4ccc5cccc6c5c4NB(c4ccccc4OCCCCCCCCC=C)N6)=C3O)ccc3cccc(c23)N1.
What is the InChIKey of (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is BOKMJFRMTSHQNZ-XJKKGHOQSA-N. The full InChI is InChI=1S/C56H60B2N4O4/c1-3-5-7-9-11-13-15-21-37-65-47-31-19-17-27-43(47)57-59-45-29-23-25-39-33-35-41(53(61-57)49(39)45)51-55(63)52(56(51)64)42-36-34-40-26-24-30-46-50(40)54(42)62-58(60-46)44-28-18-20-32-48(44)66-38-22-16-14-12-10-8-6-4-2/h3-4,17-20,23-36,59-61,63H,1-2,5-16,21-22,37-38H2/b52-42+.
What are the key properties of (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?
(4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 874.74 g/mol, XLogP of 10.96, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(2-dec-9-enoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 140840418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).