[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

C29H32N6O5 — CID 129060678

IUPAC[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
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(CO)cc1/N=N/c1cc2c3c(c1OC(C)C)CCCN3CCC2
InChIInChI=1S/C29H32N6O5/c1-18(2)40-29-23-7-5-13-34-12-4-6-19(28(23)34)14-26(29)33-32-25-15-20(17-36)24(16-27(25)39-3)31-30-21-8-10-22(11-9-21)35(37)38/h8-11,14-16,18,36H,4-7,12-13,17H2,1-3H3/b31-30+,33-32+
InChIKeyMYUYQMQWQOIZAI-CJQWSLHQSA-N
MW544.61 g/mol
LogP7.41
Rot. Bonds9

About [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

[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 (PubChem CID 129060678) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID129060678
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name[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
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(CO)cc1/N=N/c1cc2c3c(c1OC(C)C)CCCN3CCC2
InChIInChI=1S/C29H32N6O5/c1-18(2)40-29-23-7-5-13-34-12-4-6-19(28(23)34)14-26(29)33-32-25-15-20(17-36)24(16-27(25)39-3)31-30-21-8-10-22(11-9-21)35(37)38/h8-11,14-16,18,36H,4-7,12-13,17H2,1-3H3/b31-30+,33-32+
InChIKeyMYUYQMQWQOIZAI-CJQWSLHQSA-N
XLogP7.41
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 57.41
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-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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(CO)cc1/N=N/c1cc2c3c(c1OC(C)C)CCCN3CCC2.
What is the InChIKey of [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?
The InChIKey is MYUYQMQWQOIZAI-CJQWSLHQSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-18(2)40-29-23-7-5-13-34-12-4-6-19(28(23)34)14-26(29)33-32-25-15-20(17-36)24(16-27(25)39-3)31-30-21-8-10-22(11-9-21)35(37)38/h8-11,14-16,18,36H,4-7,12-13,17H2,1-3H3/b31-30+,33-32+.
What are the key properties of [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?
[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 has a molecular weight of 544.61 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 129060678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).