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

C52H56B2N4O4 — CID 140837695

IUPAC(4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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
SMILESCCCCCCCCOc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
InChIInChI=1S/C52H56B2N4O4/c1-3-5-7-9-11-13-33-61-39-27-23-37(24-28-39)53-55-43-19-15-17-35-21-31-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-32-22-36-18-16-20-44-46(36)50(42)58-54(56-44)38-25-29-40(30-26-38)62-34-14-12-10-8-6-4-2/h15-32,55-57,59H,3-14,33-34H2,1-2H3/b48-42-
InChIKeyVOAGXGHKKXFUGD-LIHZNPIGSA-N
MW822.67 g/mol
LogP9.85
Rot. Bonds19

About (4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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 140837695) has the molecular formula C52H56B2N4O4 and a molecular weight of 822.67 g/mol. Its IUPAC name is (4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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 CID140837695
Molecular FormulaC52H56B2N4O4
Molecular Weight822.67 g/mol
Exact Mass822.45
IUPAC Name(4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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
SMILESCCCCCCCCOc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
InChIInChI=1S/C52H56B2N4O4/c1-3-5-7-9-11-13-33-61-39-27-23-37(24-28-39)53-55-43-19-15-17-35-21-31-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-32-22-36-18-16-20-44-46(36)50(42)58-54(56-44)38-25-29-40(30-26-38)62-34-14-12-10-8-6-4-2/h15-32,55-57,59H,3-14,33-34H2,1-2H3/b48-42-
InChIKeyVOAGXGHKKXFUGD-LIHZNPIGSA-N
XLogP9.85
TPSA104.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.67
LogP ≤ 59.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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 140837695) is (4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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 CCCCCCCCOc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.
What is the InChIKey of (4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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 VOAGXGHKKXFUGD-LIHZNPIGSA-N. The full InChI is InChI=1S/C52H56B2N4O4/c1-3-5-7-9-11-13-33-61-39-27-23-37(24-28-39)53-55-43-19-15-17-35-21-31-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-32-22-36-18-16-20-44-46(36)50(42)58-54(56-44)38-25-29-40(30-26-38)62-34-14-12-10-8-6-4-2/h15-32,55-57,59H,3-14,33-34H2,1-2H3/b48-42-.
What are the key properties of (4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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 822.67 g/mol, XLogP of 9.85, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-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 140837695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).