(4Z)-2-[3-[4-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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

C56H64B2N4O2 — CID 140837696

About (4Z)-2-[3-[4-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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 140837696) has the molecular formula C56H64B2N4O2 and a molecular weight of 846.78 g/mol. Its IUPAC name is (4Z)-2-[3-[4-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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: 140837696
• Molecular Formula: C56H64B2N4O2
• Molecular Weight: 846.78 g/mol
• Exact Mass: 846.52
• IUPAC Name: (4Z)-2-[3-[4-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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: CC(C)CCCC(C)CCc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCC(C)CCCC(C)C)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
• InChI: InChI=1S/C56H64B2N4O2/c1-35(2)11-7-13-37(5)19-21-39-23-29-43(30-24-39)57-59-47-17-9-15-41-27-33-45(53(61-57)49(41)47)51-55(63)52(56(51)64)46-34-28-42-16-10-18-48-50(42)54(46)62-58(60-48)44-31-25-40(26-32-44)22-20-38(6)14-8-12-36(3)4/h9-10,15-18,23-38,59-61,63H,7-8,11-14,19-22H2,1-6H3/b52-46-
• InChIKey: ZBODOLUIUSZQTI-ZPCKONPPSA-N
• XLogP: 11.16
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.78
LogP ≤ 5	11.16
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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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 140837696) is (4Z)-2-[3-[4-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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 CC(C)CCCC(C)CCc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCC(C)CCCC(C)C)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.

What is the InChIKey of (4Z)-2-[3-[4-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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 ZBODOLUIUSZQTI-ZPCKONPPSA-N. The full InChI is InChI=1S/C56H64B2N4O2/c1-35(2)11-7-13-37(5)19-21-39-23-29-43(30-24-39)57-59-47-17-9-15-41-27-33-45(53(61-57)49(41)47)51-55(63)52(56(51)64)46-34-28-42-16-10-18-48-50(42)54(46)62-58(60-48)44-31-25-40(26-32-44)22-20-38(6)14-8-12-36(3)4/h9-10,15-18,23-38,59-61,63H,7-8,11-14,19-22H2,1-6H3/b52-46-.

What are the key properties of (4Z)-2-[3-[4-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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 846.78 g/mol, XLogP of 11.16, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[3-[4-(3,7-dimethyloctyl)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-(3,7-dimethyloctyl)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 140837696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).