[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

C30H34N6O5 — CID 166504450

IUPAC[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
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(CO)cc1/N=N/c1cc2c3c(c1OC(C)(C)C)CCCN3CCC2
InChIInChI=1S/C30H34N6O5/c1-30(2,3)41-29-23-8-6-14-35-13-5-7-19(28(23)35)15-26(29)34-33-25-16-20(18-37)24(17-27(25)40-4)32-31-21-9-11-22(12-10-21)36(38)39/h9-12,15-17,37H,5-8,13-14,18H2,1-4H3/b32-31+,34-33+
InChIKeyDZHKMBYNFOMARN-HSBKYFPUSA-N
MW558.64 g/mol
LogP7.80
Rot. Bonds8

About [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

[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 (PubChem CID 166504450) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166504450
Molecular FormulaC30H34N6O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC Name[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
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(CO)cc1/N=N/c1cc2c3c(c1OC(C)(C)C)CCCN3CCC2
InChIInChI=1S/C30H34N6O5/c1-30(2,3)41-29-23-8-6-14-35-13-5-7-19(28(23)35)15-26(29)34-33-25-16-20(18-37)24(17-27(25)40-4)32-31-21-9-11-22(12-10-21)36(38)39/h9-12,15-17,37H,5-8,13-14,18H2,1-4H3/b32-31+,34-33+
InChIKeyDZHKMBYNFOMARN-HSBKYFPUSA-N
XLogP7.80
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 57.80
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(CO)cc1/N=N/c1cc2c3c(c1OC(C)(C)C)CCCN3CCC2.
What is the InChIKey of [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?
The InChIKey is DZHKMBYNFOMARN-HSBKYFPUSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-30(2,3)41-29-23-8-6-14-35-13-5-7-19(28(23)35)15-26(29)34-33-25-16-20(18-37)24(17-27(25)40-4)32-31-21-9-11-22(12-10-21)36(38)39/h9-12,15-17,37H,5-8,13-14,18H2,1-4H3/b32-31+,34-33+.
What are the key properties of [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?
[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 has a molecular weight of 558.64 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166504450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).