9,10-dihexoxy-3,6-diiodophenanthrene

C26H32I2O2 — CID 155937134

IUPAC9,10-dihexoxy-3,6-diiodophenanthrene
SMILESCCCCCCOc1c(OCCCCCC)c2ccc(I)cc2c2cc(I)ccc12
InChIInChI=1S/C26H32I2O2/c1-3-5-7-9-15-29-25-21-13-11-19(27)17-23(21)24-18-20(28)12-14-22(24)26(25)30-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyYLXBETGSQJQQGQ-UHFFFAOYSA-N
MW630.35 g/mol
LogP9.12
Rot. Bonds12

About 9,10-dihexoxy-3,6-diiodophenanthrene

9,10-dihexoxy-3,6-diiodophenanthrene (PubChem CID 155937134) has the molecular formula C26H32I2O2 and a molecular weight of 630.35 g/mol. Its IUPAC name is 9,10-dihexoxy-3,6-diiodophenanthrene.

Molecular Properties

Compound Name9,10-dihexoxy-3,6-diiodophenanthrene
PubChem CID155937134
Molecular FormulaC26H32I2O2
Molecular Weight630.35 g/mol
Exact Mass630.05
IUPAC Name9,10-dihexoxy-3,6-diiodophenanthrene
SMILESCCCCCCOc1c(OCCCCCC)c2ccc(I)cc2c2cc(I)ccc12
InChIInChI=1S/C26H32I2O2/c1-3-5-7-9-15-29-25-21-13-11-19(27)17-23(21)24-18-20(28)12-14-22(24)26(25)30-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyYLXBETGSQJQQGQ-UHFFFAOYSA-N
XLogP9.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.35
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249
3,6,9,10-tetrabutoxyphenanthrene
CID 58825721
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
9,10-dioctoxyanthracene
CID 21304201
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965

Frequently Asked Questions

What is the IUPAC name of 9,10-dihexoxy-3,6-diiodophenanthrene?
The IUPAC name of 9,10-dihexoxy-3,6-diiodophenanthrene (CID 155937134) is 9,10-dihexoxy-3,6-diiodophenanthrene.
What is the SMILES notation for 9,10-dihexoxy-3,6-diiodophenanthrene?
The canonical SMILES for 9,10-dihexoxy-3,6-diiodophenanthrene is CCCCCCOc1c(OCCCCCC)c2ccc(I)cc2c2cc(I)ccc12.
What is the InChIKey of 9,10-dihexoxy-3,6-diiodophenanthrene?
The InChIKey is YLXBETGSQJQQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32I2O2/c1-3-5-7-9-15-29-25-21-13-11-19(27)17-23(21)24-18-20(28)12-14-22(24)26(25)30-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3.
What are the key properties of 9,10-dihexoxy-3,6-diiodophenanthrene?
9,10-dihexoxy-3,6-diiodophenanthrene has a molecular weight of 630.35 g/mol, XLogP of 9.12, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihexoxy-3,6-diiodophenanthrene is sourced from PubChem (CID 155937134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).