isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene

C33H26N2O4 — CID 174413229

IUPACisoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene
SMILESO=[N+]([O-])c1ccc(C2CCCc3c2ccc2c3ccc3ccccc32)cc1.Oc1cc2ccncc2cc1O
InChIInChI=1S/C24H19NO2.C9H7NO2/c26-25(27)18-11-8-17(9-12-18)20-6-3-7-21-22(20)14-15-23-19-5-2-1-4-16(19)10-13-24(21)23;11-8-3-6-1-2-10-5-7(6)4-9(8)12/h1-2,4-5,8-15,20H,3,6-7H2;1-5,11-12H
InChIKeyVWDJJTPXWCOPQX-UHFFFAOYSA-N
MW514.58 g/mol
LogP8.02
Rot. Bonds2

About isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene

isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174413229) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Nameisoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174413229
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Nameisoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene
SMILESO=[N+]([O-])c1ccc(C2CCCc3c2ccc2c3ccc3ccccc32)cc1.Oc1cc2ccncc2cc1O
InChIInChI=1S/C24H19NO2.C9H7NO2/c26-25(27)18-11-8-17(9-12-18)20-6-3-7-21-22(20)14-15-23-19-5-2-1-4-16(19)10-13-24(21)23;11-8-3-6-1-2-10-5-7(6)4-9(8)12/h1-2,4-5,8-15,20H,3,6-7H2;1-5,11-12H
InChIKeyVWDJJTPXWCOPQX-UHFFFAOYSA-N
XLogP8.02
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene (CID 174413229) is isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene is O=[N+]([O-])c1ccc(C2CCCc3c2ccc2c3ccc3ccccc32)cc1.Oc1cc2ccncc2cc1O.
What is the InChIKey of isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is VWDJJTPXWCOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2.C9H7NO2/c26-25(27)18-11-8-17(9-12-18)20-6-3-7-21-22(20)14-15-23-19-5-2-1-4-16(19)10-13-24(21)23;11-8-3-6-1-2-10-5-7(6)4-9(8)12/h1-2,4-5,8-15,20H,3,6-7H2;1-5,11-12H.
What are the key properties of isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene?
isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 514.58 g/mol, XLogP of 8.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-6,7-diol;1-(4-nitrophenyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174413229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).