[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

C29H32N6O5 — CID 118508447

IUPAC[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
SMILESCOc1cc(/N=N/c2cc3c4c(c2OC(C)C)CCCN4CCC3)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N6O5/c1-18(2)40-29-22-8-6-14-34-13-5-7-19(28(22)34)15-25(29)33-32-24-17-26(38-3)23(16-27(24)39-4)31-30-20-9-11-21(12-10-20)35(36)37/h9-12,15-18H,5-8,13-14H2,1-4H3/b31-30+,33-32+
InChIKeyDKLIRIZOGPCQHZ-CJQWSLHQSA-N
MW544.61 g/mol
LogP7.93
Rot. Bonds9

About [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

[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 (PubChem CID 118508447) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118508447
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name[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
SMILESCOc1cc(/N=N/c2cc3c4c(c2OC(C)C)CCCN4CCC3)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N6O5/c1-18(2)40-29-22-8-6-14-34-13-5-7-19(28(22)34)15-25(29)33-32-24-17-26(38-3)23(16-27(24)39-4)31-30-20-9-11-21(12-10-20)35(36)37/h9-12,15-18H,5-8,13-14H2,1-4H3/b31-30+,33-32+
InChIKeyDKLIRIZOGPCQHZ-CJQWSLHQSA-N
XLogP7.93
TPSA123.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[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
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene
CID 599155
[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
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-phenyldiazenylphenyl]methanol
CID 156681842
6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 56930797
4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid
CID 157049184
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol
CID 90378459
1-(2-chloro-6-methoxy-4-nitrophenyl)piperidine
CID 50879928
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
CID 134222535
(1-methyl-2,3-dihydroindol-5-yl)-(4-nitrophenyl)diazene
CID 101076082

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(/N=N/c2cc3c4c(c2OC(C)C)CCCN4CCC3)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [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?
The InChIKey is DKLIRIZOGPCQHZ-CJQWSLHQSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-18(2)40-29-22-8-6-14-34-13-5-7-19(28(22)34)15-25(29)33-32-24-17-26(38-3)23(16-27(24)39-4)31-30-20-9-11-21(12-10-20)35(36)37/h9-12,15-18H,5-8,13-14H2,1-4H3/b31-30+,33-32+.
What are the key properties of [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?
[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 has a molecular weight of 544.61 g/mol, XLogP of 7.93, 9 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]-(6-propan-2-yloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene is sourced from PubChem (CID 118508447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).