4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol

C23H19NO2 — CID 781103

IUPAC4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1O
InChIInChI=1S/C23H19NO2/c25-20-12-10-15(13-21(20)26)23-18-8-4-3-7-17(18)22-16-6-2-1-5-14(16)9-11-19(22)24-23/h1-2,5-6,9-13,25-26H,3-4,7-8H2
InChIKeyIMWNOAJRQNURFJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.34
Rot. Bonds1

About 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol

4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol (PubChem CID 781103) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol
PubChem CID781103
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1O
InChIInChI=1S/C23H19NO2/c25-20-12-10-15(13-21(20)26)23-18-8-4-3-7-17(18)22-16-6-2-1-5-14(16)9-11-19(22)24-23/h1-2,5-6,9-13,25-26H,3-4,7-8H2
InChIKeyIMWNOAJRQNURFJ-UHFFFAOYSA-N
XLogP5.34
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol?
The IUPAC name of 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol (CID 781103) is 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol?
The canonical SMILES for 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol is Oc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1O.
What is the InChIKey of 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol?
The InChIKey is IMWNOAJRQNURFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c25-20-12-10-15(13-21(20)26)23-18-8-4-3-7-17(18)22-16-6-2-1-5-14(16)9-11-19(22)24-23/h1-2,5-6,9-13,25-26H,3-4,7-8H2.
What are the key properties of 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol?
4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol has a molecular weight of 341.41 g/mol, XLogP of 5.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl)benzene-1,2-diol is sourced from PubChem (CID 781103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).