bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C97H94BrN11O13 — CID 157069091

About bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 157069091) has the molecular formula C97H94BrN11O13 and a molecular weight of 1701.79 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 157069091
• Molecular Formula: C97H94BrN11O13
• Molecular Weight: 1701.79 g/mol
• Exact Mass: 1699.62
• IUPAC Name: bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: Brc1ccc2c(c1)CC2.CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1ccc2c(c1)CC2.CC1=NN(c2ccc3c(c2)CC3)C(=O)C1.Cc1[nH]n(-c2ccc3c(c2)CC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.Cc1[nH]n(-c2ccc3c(c2)CC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.c1ccc2c(c1)CC2
• InChI: InChI=1S/2C25H20N4O4.C19H27NO4.C12H12N2O.C8H7Br.C8H8/c2*1-14-22(24(31)29(28-14)19-11-10-15-8-9-16(15)13-19)27-26-21-7-3-6-20(23(21)30)17-4-2-5-18(12-17)25(32)33;1-18(2,3)23-16(21)12-20(17(22)24-19(4,5)6)15-10-9-13-7-8-14(13)11-15;1-8-6-12(15)14(13-8)11-5-4-9-2-3-10(9)7-11;9-8-4-3-6-1-2-7(6)5-8;1-2-4-8-6-5-7(8)3-1/h2*2-7,10-13,28,30H,8-9H2,1H3,(H,32,33);9-11H,7-8,12H2,1-6H3;4-5,7H,2-3,6H2,1H3;3-5H,1-2H2;1-4H,5-6H2/b2*27-26+
• InChIKey: WREGICRGOBQYDG-DHYHKMHWSA-N
• XLogP: 20.22
• TPSA: 328.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.79
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 157069091) is bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is Brc1ccc2c(c1)CC2.CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1ccc2c(c1)CC2.CC1=NN(c2ccc3c(c2)CC3)C(=O)C1.Cc1[nH]n(-c2ccc3c(c2)CC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.Cc1[nH]n(-c2ccc3c(c2)CC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.c1ccc2c(c1)CC2.

What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is WREGICRGOBQYDG-DHYHKMHWSA-N. The full InChI is InChI=1S/2C25H20N4O4.C19H27NO4.C12H12N2O.C8H7Br.C8H8/c2*1-14-22(24(31)29(28-14)19-11-10-15-8-9-16(15)13-19)27-26-21-7-3-6-20(23(21)30)17-4-2-5-18(12-17)25(32)33;1-18(2,3)23-16(21)12-20(17(22)24-19(4,5)6)15-10-9-13-7-8-14(13)11-15;1-8-6-12(15)14(13-8)11-5-4-9-2-3-10(9)7-11;9-8-4-3-6-1-2-7(6)5-8;1-2-4-8-6-5-7(8)3-1/h2*2-7,10-13,28,30H,8-9H2,1H3,(H,32,33);9-11H,7-8,12H2,1-6H3;4-5,7H,2-3,6H2,1H3;3-5H,1-2H2;1-4H,5-6H2/b2*27-26+;;;;.

What are the key properties of bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 1701.79 g/mol, XLogP of 20.22, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[4.2.0]octa-1,3,5-triene;bis(3-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid);2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-4H-pyrazol-3-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;tert-butyl 2-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 157069091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).