[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene

C33H40IN6O5- — CID 163534276

IUPAC[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene
SMILESCOc1cc(/N=N/c2cc3c4c(c2O[I-]C(C)C)C(C)(C)CCN4CCC3(C)C)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H40IN6O5/c1-20(2)34-45-31-26(17-23-30-29(31)33(5,6)14-16-39(30)15-13-32(23,3)4)38-37-25-19-27(43-7)24(18-28(25)44-8)36-35-21-9-11-22(12-10-21)40(41)42/h9-12,17-20H,13-16H2,1-8H3/q-1/b36-35+,38-37+
InChIKeySYZLSURXWUKKSX-JKWOPUAESA-N
MW727.62 g/mol
LogP6.40
Rot. Bonds10

About [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene

[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene (PubChem CID 163534276) has the molecular formula C33H40IN6O5- and a molecular weight of 727.62 g/mol. Its IUPAC name is [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene.

Molecular Properties

Compound Name[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene
PubChem CID163534276
Molecular FormulaC33H40IN6O5-
Molecular Weight727.62 g/mol
Exact Mass727.21
IUPAC Name[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene
SMILESCOc1cc(/N=N/c2cc3c4c(c2O[I-]C(C)C)C(C)(C)CCN4CCC3(C)C)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H40IN6O5/c1-20(2)34-45-31-26(17-23-30-29(31)33(5,6)14-16-39(30)15-13-32(23,3)4)38-37-25-19-27(43-7)24(18-28(25)44-8)36-35-21-9-11-22(12-10-21)40(41)42/h9-12,17-20H,13-16H2,1-8H3/q-1/b36-35+,38-37+
InChIKeySYZLSURXWUKKSX-JKWOPUAESA-N
XLogP6.40
TPSA123.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.62
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene with MolForge

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Related Compounds

[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(6-propan-2-yloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene
CID 118508447
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-[(6-propan-2-yloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]phenyl]methanol
CID 129060678
[4-methoxy-5-[[6-[(2-methylpropan-2-yl)oxy]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenyl]methanol
CID 166504450
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-phenyldiazenylphenyl]methanol
CID 156681842
[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]-(4-propan-2-yliodanuidylphenyl)diazene
CID 163798769
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol
CID 90378459
(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene
CID 59006096
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene
CID 599155
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate
CID 59064813
[8a-[(4-nitrophenyl)diazenyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-yl]-(4-nitrophenyl)diazene
CID 12828362
28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol
CID 136859237
tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
CID 159521288

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene?
The IUPAC name of [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene (CID 163534276) is [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene.
What is the SMILES notation for [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene?
The canonical SMILES for [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene is COc1cc(/N=N/c2cc3c4c(c2O[I-]C(C)C)C(C)(C)CCN4CCC3(C)C)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene?
The InChIKey is SYZLSURXWUKKSX-JKWOPUAESA-N. The full InChI is InChI=1S/C33H40IN6O5/c1-20(2)34-45-31-26(17-23-30-29(31)33(5,6)14-16-39(30)15-13-32(23,3)4)38-37-25-19-27(43-7)24(18-28(25)44-8)36-35-21-9-11-22(12-10-21)40(41)42/h9-12,17-20H,13-16H2,1-8H3/q-1/b36-35+,38-37+.
What are the key properties of [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene?
[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene has a molecular weight of 727.62 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(4,4,10,10-tetramethyl-6-propan-2-yliodanuidyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene is sourced from PubChem (CID 163534276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).