2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene

C55H64Br2IN9O4S — CID 158080779

About 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene

2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene (PubChem CID 158080779) has the molecular formula C55H64Br2IN9O4S and a molecular weight of 1233.95 g/mol. Its IUPAC name is 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene.

Molecular Properties

• Compound Name: 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene
• PubChem CID: 158080779
• Molecular Formula: C55H64Br2IN9O4S
• Molecular Weight: 1233.95 g/mol
• Exact Mass: 1231.22
• IUPAC Name: 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene
• SMILES: NC1=NC2(CC(c3ccccc3)Oc3ccc(Br)cc32)C(=O)N1CC1CCCCC1.O=C1N(CC2CCCCC2)C(SCC2CCCCC2)=NC12CC(c1ccccc1)Oc1ccc(Br)cc12.[H]/N=N/N=NI
• InChI: InChI=1S/C31H37BrN2O2S.C24H26BrN3O2.HIN4/c32-25-16-17-27-26(18-25)31(19-28(36-27)24-14-8-3-9-15-24)29(35)34(20-22-10-4-1-5-11-22)30(33-31)37-21-23-12-6-2-7-13-23;25-18-11-12-20-19(13-18)24(14-21(30-20)17-9-5-2-6-10-17)22(29)28(23(26)27-24)15-16-7-3-1-4-8-16;1-3-5-4-2/h3,8-9,14-18,22-23,28H,1-2,4-7,10-13,19-21H2;2,5-6,9-13,16,21H,1,3-4,7-8,14-15H2,(H2,26,27);2H/b;;4-2+,5-3?
• InChIKey: FMXSNUDTIZFCDE-UIHFZIRRSA-N
• XLogP: 14.90
• TPSA: 170.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.95
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene?

The IUPAC name of 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene (CID 158080779) is 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene.

What is the SMILES notation for 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene?

The canonical SMILES for 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene is NC1=NC2(CC(c3ccccc3)Oc3ccc(Br)cc32)C(=O)N1CC1CCCCC1.O=C1N(CC2CCCCC2)C(SCC2CCCCC2)=NC12CC(c1ccccc1)Oc1ccc(Br)cc12.[H]/N=N/N=NI.

What is the InChIKey of 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene?

The InChIKey is FMXSNUDTIZFCDE-UIHFZIRRSA-N. The full InChI is InChI=1S/C31H37BrN2O2S.C24H26BrN3O2.HIN4/c32-25-16-17-27-26(18-25)31(19-28(36-27)24-14-8-3-9-15-24)29(35)34(20-22-10-4-1-5-11-22)30(33-31)37-21-23-12-6-2-7-13-23;25-18-11-12-20-19(13-18)24(14-21(30-20)17-9-5-2-6-10-17)22(29)28(23(26)27-24)15-16-7-3-1-4-8-16;1-3-5-4-2/h3,8-9,14-18,22-23,28H,1-2,4-7,10-13,19-21H2;2,5-6,9-13,16,21H,1,3-4,7-8,14-15H2,(H2,26,27);2H/b;;4-2+,5-3?.

What are the key properties of 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene?

2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene has a molecular weight of 1233.95 g/mol, XLogP of 14.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene is sourced from PubChem (CID 158080779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).