4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol

C28H29N5O5 — CID 135480221

IUPAC4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol
SMILESCCCCN(CCCC)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c2cc3ccccc3cc12
InChIInChI=1S/C28H29N5O5/c1-3-5-13-31(14-6-4-2)26-18-25(28(34)23-16-20-10-8-7-9-19(20)15-22(23)26)30-29-24-12-11-21(32(35)36)17-27(24)33(37)38/h7-12,15-18,34H,3-6,13-14H2,1-2H3/b30-29+
InChIKeyHYRSLBDPUSNUSW-QVIHXGFCSA-N
MW515.57 g/mol
LogP8.34
Rot. Bonds11

About 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol

4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol (PubChem CID 135480221) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol.

Molecular Properties

Compound Name4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol
PubChem CID135480221
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol
SMILESCCCCN(CCCC)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c2cc3ccccc3cc12
InChIInChI=1S/C28H29N5O5/c1-3-5-13-31(14-6-4-2)26-18-25(28(34)23-16-20-10-8-7-9-19(20)15-22(23)26)30-29-24-12-11-21(32(35)36)17-27(24)33(37)38/h7-12,15-18,34H,3-6,13-14H2,1-2H3/b30-29+
InChIKeyHYRSLBDPUSNUSW-QVIHXGFCSA-N
XLogP8.34
TPSA134.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol?
The IUPAC name of 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol (CID 135480221) is 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol.
What is the SMILES notation for 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol?
The canonical SMILES for 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol is CCCCN(CCCC)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c2cc3ccccc3cc12.
What is the InChIKey of 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol?
The InChIKey is HYRSLBDPUSNUSW-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-3-5-13-31(14-6-4-2)26-18-25(28(34)23-16-20-10-8-7-9-19(20)15-22(23)26)30-29-24-12-11-21(32(35)36)17-27(24)33(37)38/h7-12,15-18,34H,3-6,13-14H2,1-2H3/b30-29+.
What are the key properties of 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol?
4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol has a molecular weight of 515.57 g/mol, XLogP of 8.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol is sourced from PubChem (CID 135480221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).