9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene

C32H44I2O4 — CID 91392165

IUPAC9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene
SMILESCCCCC(CC)COc1c(OCC(CC)CCCC)c2cc(I)c(OC)cc2c2cc(OC)c(I)cc12
InChIInChI=1S/C32H44I2O4/c1-7-11-13-21(9-3)19-37-31-25-15-27(33)29(35-5)17-23(25)24-18-30(36-6)28(34)16-26(24)32(31)38-20-22(10-4)14-12-8-2/h15-18,21-22H,7-14,19-20H2,1-6H3
InChIKeyLQIZHVGDPHEHPR-UHFFFAOYSA-N
MW746.51 g/mol
LogP10.41
Rot. Bonds16

About 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene

9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene (PubChem CID 91392165) has the molecular formula C32H44I2O4 and a molecular weight of 746.51 g/mol. Its IUPAC name is 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene.

Molecular Properties

Compound Name9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene
PubChem CID91392165
Molecular FormulaC32H44I2O4
Molecular Weight746.51 g/mol
Exact Mass746.13
IUPAC Name9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene
SMILESCCCCC(CC)COc1c(OCC(CC)CCCC)c2cc(I)c(OC)cc2c2cc(OC)c(I)cc12
InChIInChI=1S/C32H44I2O4/c1-7-11-13-21(9-3)19-37-31-25-15-27(33)29(35-5)17-23(25)24-18-30(36-6)28(34)16-26(24)32(31)38-20-22(10-4)14-12-8-2/h15-18,21-22H,7-14,19-20H2,1-6H3
InChIKeyLQIZHVGDPHEHPR-UHFFFAOYSA-N
XLogP10.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.51
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
1-[(2R)-2-ethylhexoxy]-4-ethynyl-2-methoxybenzene
CID 175893190
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
[4-(2-ethylhexoxy)-3,5-dimethylphenyl]methanamine
CID 55191930
5-(chloromethyl)-2-(2-ethylhexoxy)-1,3-difluorobenzene
CID 79887959
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene?
The IUPAC name of 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene (CID 91392165) is 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene.
What is the SMILES notation for 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene?
The canonical SMILES for 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene is CCCCC(CC)COc1c(OCC(CC)CCCC)c2cc(I)c(OC)cc2c2cc(OC)c(I)cc12.
What is the InChIKey of 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene?
The InChIKey is LQIZHVGDPHEHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44I2O4/c1-7-11-13-21(9-3)19-37-31-25-15-27(33)29(35-5)17-23(25)24-18-30(36-6)28(34)16-26(24)32(31)38-20-22(10-4)14-12-8-2/h15-18,21-22H,7-14,19-20H2,1-6H3.
What are the key properties of 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene?
9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene has a molecular weight of 746.51 g/mol, XLogP of 10.41, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene is sourced from PubChem (CID 91392165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).