(4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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

C60H72B2N4O2 — CID 140837691

IUPAC(4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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
SMILESCCCCCCCCCCCCc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCCCCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
InChIInChI=1S/C60H72B2N4O2/c1-3-5-7-9-11-13-15-17-19-21-25-43-31-37-47(38-32-43)61-63-51-29-23-27-45-35-41-49(57(65-61)53(45)51)55-59(67)56(60(55)68)50-42-36-46-28-24-30-52-54(46)58(50)66-62(64-52)48-39-33-44(34-40-48)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-42,63-65,67H,3-22,25-26H2,1-2H3/b56-50-
InChIKeyXQVKPKDZEGYIOG-NQQJXSJFSA-N
MW902.89 g/mol
LogP13.30
Rot. Bonds25

About (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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

(4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 140837691) has the molecular formula C60H72B2N4O2 and a molecular weight of 902.89 g/mol. Its IUPAC name is (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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(4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 CID140837691
Molecular FormulaC60H72B2N4O2
Molecular Weight902.89 g/mol
Exact Mass902.58
IUPAC Name(4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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
SMILESCCCCCCCCCCCCc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCCCCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
InChIInChI=1S/C60H72B2N4O2/c1-3-5-7-9-11-13-15-17-19-21-25-43-31-37-47(38-32-43)61-63-51-29-23-27-45-35-41-49(57(65-61)53(45)51)55-59(67)56(60(55)68)50-42-36-46-28-24-30-52-54(46)58(50)66-62(64-52)48-39-33-44(34-40-48)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-42,63-65,67H,3-22,25-26H2,1-2H3/b56-50-
InChIKeyXQVKPKDZEGYIOG-NQQJXSJFSA-N
XLogP13.30
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.89
LogP ≤ 513.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 140837691) is (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 CCCCCCCCCCCCc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCCCCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.
What is the InChIKey of (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 XQVKPKDZEGYIOG-NQQJXSJFSA-N. The full InChI is InChI=1S/C60H72B2N4O2/c1-3-5-7-9-11-13-15-17-19-21-25-43-31-37-47(38-32-43)61-63-51-29-23-27-45-35-41-49(57(65-61)53(45)51)55-59(67)56(60(55)68)50-42-36-46-28-24-30-52-54(46)58(50)66-62(64-52)48-39-33-44(34-40-48)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-42,63-65,67H,3-22,25-26H2,1-2H3/b56-50-.
What are the key properties of (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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?
(4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 902.89 g/mol, XLogP of 13.30, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-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 140837691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).