(4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one

C50H52B2N4O10 — CID 140837701

About (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one

(4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one (PubChem CID 140837701) has the molecular formula C50H52B2N4O10 and a molecular weight of 890.61 g/mol. Its IUPAC name is (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one
• PubChem CID: 140837701
• Molecular Formula: C50H52B2N4O10
• Molecular Weight: 890.61 g/mol
• Exact Mass: 890.39
• IUPAC Name: (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one
• SMILES: COCCOCCOCCOc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCCOCCOCCOC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
• InChI: InChI=1S/C50H52B2N4O10/c1-59-21-23-61-25-27-63-29-31-65-37-15-11-35(12-16-37)51-53-41-7-3-5-33-9-19-39(47(55-51)43(33)41)45-49(57)46(50(45)58)40-20-10-34-6-4-8-42-44(34)48(40)56-52(54-42)36-13-17-38(18-14-36)66-32-30-64-28-26-62-24-22-60-2/h3-20,53-55,57H,21-32H2,1-2H3/b46-40-
• InChIKey: RNAYQPDMRPIZCD-QZWQKAIQSA-N
• XLogP: 4.49
• TPSA: 159.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one?

The IUPAC name of (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one (CID 140837701) is (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one?

The canonical SMILES for (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one is COCCOCCOCCOc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCCOCCOCCOC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.

What is the InChIKey of (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one?

The InChIKey is RNAYQPDMRPIZCD-QZWQKAIQSA-N. The full InChI is InChI=1S/C50H52B2N4O10/c1-59-21-23-61-25-27-63-29-31-65-37-15-11-35(12-16-37)51-53-41-7-3-5-33-9-19-39(47(55-51)43(33)41)45-49(57)46(50(45)58)40-20-10-34-6-4-8-42-44(34)48(40)56-52(54-42)36-13-17-38(18-14-36)66-32-30-64-28-26-62-24-22-60-2/h3-20,53-55,57H,21-32H2,1-2H3/b46-40-.

What are the key properties of (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one?

(4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one has a molecular weight of 890.61 g/mol, XLogP of 4.49, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-hydroxy-2-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 140837701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).