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

C62H92B2N4O2 — CID 140837683

About (4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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 140837683) has the molecular formula C62H92B2N4O2 and a molecular weight of 947.07 g/mol. Its IUPAC name is (4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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: 140837683
• Molecular Formula: C62H92B2N4O2
• Molecular Weight: 947.07 g/mol
• Exact Mass: 946.74
• IUPAC Name: (4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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: CCCCCCCCCC(CCCCCCCCC)B1N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NB(C(CCCCCCCCC)CCCCCCCCC)N6)=C3O)ccc3cccc(c23)N1
• InChI: InChI=1S/C62H92B2N4O2/c1-5-9-13-17-21-25-29-37-49(38-30-26-22-18-14-10-6-2)63-65-53-41-33-35-47-43-45-51(59(67-63)55(47)53)57-61(69)58(62(57)70)52-46-44-48-36-34-42-54-56(48)60(52)68-64(66-54)50(39-31-27-23-19-15-11-7-3)40-32-28-24-20-16-12-8-4/h33-36,41-46,49-50,65-67,69H,5-32,37-40H2,1-4H3/b58-52-
• InChIKey: GZPRYGHREQLLCC-BASSPBEWSA-N
• XLogP: 17.86
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.07
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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 140837683) is (4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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 CCCCCCCCCC(CCCCCCCCC)B1N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NB(C(CCCCCCCCC)CCCCCCCCC)N6)=C3O)ccc3cccc(c23)N1.

What is the InChIKey of (4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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 GZPRYGHREQLLCC-BASSPBEWSA-N. The full InChI is InChI=1S/C62H92B2N4O2/c1-5-9-13-17-21-25-29-37-49(38-30-26-22-18-14-10-6-2)63-65-53-41-33-35-47-43-45-51(59(67-63)55(47)53)57-61(69)58(62(57)70)52-46-44-48-36-34-42-54-56(48)60(52)68-64(66-54)50(39-31-27-23-19-15-11-7-3)40-32-28-24-20-16-12-8-4/h33-36,41-46,49-50,65-67,69H,5-32,37-40H2,1-4H3/b58-52-.

What are the key properties of (4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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 947.07 g/mol, XLogP of 17.86, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-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 140837683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).