(9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol

C50H68O6 — CID 10795236

IUPAC(9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol
SMILESCCCCCCOc1ccc([C@@]2(O)c3ccccc3-c3ccccc3[C@@]2(O)c2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC
InChIInChI=1S/C50H68O6/c1-5-9-13-21-33-53-45-31-29-39(37-47(45)55-35-23-15-11-7-3)49(51)43-27-19-17-25-41(43)42-26-18-20-28-44(42)50(49,52)40-30-32-46(54-34-22-14-10-6-2)48(38-40)56-36-24-16-12-8-4/h17-20,25-32,37-38,51-52H,5-16,21-24,33-36H2,1-4H3/t49-,50+
InChIKeyMUEUZNPAMOQUIX-DKSDCYBHSA-N
MW765.09 g/mol
LogP12.68
Rot. Bonds26

About (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol

(9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol (PubChem CID 10795236) has the molecular formula C50H68O6 and a molecular weight of 765.09 g/mol. Its IUPAC name is (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol.

Molecular Properties

Compound Name(9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol
PubChem CID10795236
Molecular FormulaC50H68O6
Molecular Weight765.09 g/mol
Exact Mass764.50
IUPAC Name(9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol
SMILESCCCCCCOc1ccc([C@@]2(O)c3ccccc3-c3ccccc3[C@@]2(O)c2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC
InChIInChI=1S/C50H68O6/c1-5-9-13-21-33-53-45-31-29-39(37-47(45)55-35-23-15-11-7-3)49(51)43-27-19-17-25-41(43)42-26-18-20-28-44(42)50(49,52)40-30-32-46(54-34-22-14-10-6-2)48(38-40)56-36-24-16-12-8-4/h17-20,25-32,37-38,51-52H,5-16,21-24,33-36H2,1-4H3/t49-,50+
InChIKeyMUEUZNPAMOQUIX-DKSDCYBHSA-N
XLogP12.68
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.09
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3-bromo-N-[4-[9-[4-[(3-bromo-4-hexoxybenzoyl)amino]phenyl]fluoren-9-yl]phenyl]-4-hexoxybenzamide
CID 4959999
3,4-di(tridecoxy)benzoic acid
CID 66940296
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
1,4-didodecoxynaphthalene
CID 21304164
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2-[9-[6-[4-[6-[9-(2-hydroxy-4-octoxyphenyl)fluoren-9-yl]naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]fluoren-9-yl]-5-octoxyphenol
CID 118667882
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol?
The IUPAC name of (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol (CID 10795236) is (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol.
What is the SMILES notation for (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol?
The canonical SMILES for (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol is CCCCCCOc1ccc([C@@]2(O)c3ccccc3-c3ccccc3[C@@]2(O)c2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC.
What is the InChIKey of (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol?
The InChIKey is MUEUZNPAMOQUIX-DKSDCYBHSA-N. The full InChI is InChI=1S/C50H68O6/c1-5-9-13-21-33-53-45-31-29-39(37-47(45)55-35-23-15-11-7-3)49(51)43-27-19-17-25-41(43)42-26-18-20-28-44(42)50(49,52)40-30-32-46(54-34-22-14-10-6-2)48(38-40)56-36-24-16-12-8-4/h17-20,25-32,37-38,51-52H,5-16,21-24,33-36H2,1-4H3/t49-,50+.
What are the key properties of (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol?
(9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol has a molecular weight of 765.09 g/mol, XLogP of 12.68, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol is sourced from PubChem (CID 10795236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).