9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol

C40H24N2O4 — CID 155058059

IUPAC9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol
SMILESOc1ccc2cc(-c3cnc4c(ccc5cc(-c6cc7ccc(O)cc7c7cc(O)ccc67)cnc54)c3)c3ccc(O)cc3c2c1
InChIInChI=1S/C40H24N2O4/c43-27-5-3-21-13-33(31-9-7-29(45)17-37(31)35(21)15-27)25-11-23-1-2-24-12-26(20-42-40(24)39(23)41-19-25)34-14-22-4-6-28(44)16-36(22)38-18-30(46)8-10-32(34)38/h1-20,43-46H
InChIKeyVBUCJVRXPIQYKJ-UHFFFAOYSA-N
MW596.64 g/mol
LogP9.55
Rot. Bonds2

About 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol

9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol (PubChem CID 155058059) has the molecular formula C40H24N2O4 and a molecular weight of 596.64 g/mol. Its IUPAC name is 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol.

Molecular Properties

Compound Name9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol
PubChem CID155058059
Molecular FormulaC40H24N2O4
Molecular Weight596.64 g/mol
Exact Mass596.17
IUPAC Name9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol
SMILESOc1ccc2cc(-c3cnc4c(ccc5cc(-c6cc7ccc(O)cc7c7cc(O)ccc67)cnc54)c3)c3ccc(O)cc3c2c1
InChIInChI=1S/C40H24N2O4/c43-27-5-3-21-13-33(31-9-7-29(45)17-37(31)35(21)15-27)25-11-23-1-2-24-12-26(20-42-40(24)39(23)41-19-25)34-14-22-4-6-28(44)16-36(22)38-18-30(46)8-10-32(34)38/h1-20,43-46H
InChIKeyVBUCJVRXPIQYKJ-UHFFFAOYSA-N
XLogP9.55
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 59.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol?
The IUPAC name of 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol (CID 155058059) is 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol.
What is the SMILES notation for 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol?
The canonical SMILES for 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol is Oc1ccc2cc(-c3cnc4c(ccc5cc(-c6cc7ccc(O)cc7c7cc(O)ccc67)cnc54)c3)c3ccc(O)cc3c2c1.
What is the InChIKey of 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol?
The InChIKey is VBUCJVRXPIQYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O4/c43-27-5-3-21-13-33(31-9-7-29(45)17-37(31)35(21)15-27)25-11-23-1-2-24-12-26(20-42-40(24)39(23)41-19-25)34-14-22-4-6-28(44)16-36(22)38-18-30(46)8-10-32(34)38/h1-20,43-46H.
What are the key properties of 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol?
9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol has a molecular weight of 596.64 g/mol, XLogP of 9.55, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-(3,6-dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol is sourced from PubChem (CID 155058059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).