(4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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

C52H56B2N4O4 — CID 140837674

About (4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-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 140837674) has the molecular formula C52H56B2N4O4 and a molecular weight of 822.67 g/mol. Its IUPAC name is (4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-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: 140837674
• Molecular Formula: C52H56B2N4O4
• Molecular Weight: 822.67 g/mol
• Exact Mass: 822.45
• IUPAC Name: (4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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
• SMILES: CCCCC(CC)COc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCC(CC)CCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
• InChI: InChI=1S/C52H56B2N4O4/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/h11-12,15-30,33-34,55-57,59H,5-10,13-14,31-32H2,1-4H3/b48-42-
• InChIKey: ABJWQXXXTDLMKN-LIHZNPIGSA-N
• XLogP: 9.56
• TPSA: 104.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.67
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-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 140837674) is (4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-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-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-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 CCCCC(CC)COc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCC(CC)CCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.

What is the InChIKey of (4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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 ABJWQXXXTDLMKN-LIHZNPIGSA-N. The full InChI is InChI=1S/C52H56B2N4O4/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/h11-12,15-30,33-34,55-57,59H,5-10,13-14,31-32H2,1-4H3/b48-42-.

What are the key properties of (4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-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 822.67 g/mol, XLogP of 9.56, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[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]-4-[3-[4-(2-ethylhexoxy)phenyl]-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 140837674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).