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

C44H40B2N4O2 — CID 140837690

About (4Z)-2-[3-(4-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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 140837690) has the molecular formula C44H40B2N4O2 and a molecular weight of 678.45 g/mol. Its IUPAC name is (4Z)-2-[3-(4-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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: 140837690
• Molecular Formula: C44H40B2N4O2
• Molecular Weight: 678.45 g/mol
• Exact Mass: 678.33
• IUPAC Name: (4Z)-2-[3-(4-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(C(C)(C)C)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
• InChI: InChI=1S/C44H40B2N4O2/c1-43(2,3)27-15-19-29(20-16-27)45-47-33-11-7-9-25-13-23-31(39(49-45)35(25)33)37-41(51)38(42(37)52)32-24-14-26-10-8-12-34-36(26)40(32)50-46(48-34)30-21-17-28(18-22-30)44(4,5)6/h7-24,47-49,51H,1-6H3/b38-32-
• InChIKey: MWJDLFHESMYAHQ-IFZQRFIDSA-N
• XLogP: 6.96
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.45
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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 140837690) is (4Z)-2-[3-(4-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(C(C)(C)C)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.

What is the InChIKey of (4Z)-2-[3-(4-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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 MWJDLFHESMYAHQ-IFZQRFIDSA-N. The full InChI is InChI=1S/C44H40B2N4O2/c1-43(2,3)27-15-19-29(20-16-27)45-47-33-11-7-9-25-13-23-31(39(49-45)35(25)33)37-41(51)38(42(37)52)32-24-14-26-10-8-12-34-36(26)40(32)50-46(48-34)30-21-17-28(18-22-30)44(4,5)6/h7-24,47-49,51H,1-6H3/b38-32-.

What are the key properties of (4Z)-2-[3-(4-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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 678.45 g/mol, XLogP of 6.96, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[3-(4-tert-butylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-tert-butylphenyl)-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 140837690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).