1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene

C48H52F24I4O4 — CID 162706934

IUPAC1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene
SMILESC=CCCCCOc1ccc(OCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCOc2ccc(OCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)cc2)cc1
InChIInChI=1S/C48H52F24I4O4/c1-2-3-4-8-23-77-33-15-17-34(18-16-33)78-24-9-5-12-30(73)27-37(49,50)40(55,56)43(61,62)44(63,64)41(57,58)38(51,52)28-31(74)13-6-10-25-79-35-19-21-36(22-20-35)80-26-11-7-14-32(75)29-39(53,54)42(59,60)45(65,66)46(67,68)47(69,70)48(71,72)76/h2,15-22,30-32H,1,3-14,23-29H2
InChIKeySLOZLLXOYXOUMS-UHFFFAOYSA-N
MW1656.51 g/mol
LogP20.37
Rot. Bonds40

About 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene

1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene (PubChem CID 162706934) has the molecular formula C48H52F24I4O4 and a molecular weight of 1656.51 g/mol. Its IUPAC name is 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene.

Molecular Properties

Compound Name1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene
PubChem CID162706934
Molecular FormulaC48H52F24I4O4
Molecular Weight1656.51 g/mol
Exact Mass1655.97
IUPAC Name1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene
SMILESC=CCCCCOc1ccc(OCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCOc2ccc(OCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)cc2)cc1
InChIInChI=1S/C48H52F24I4O4/c1-2-3-4-8-23-77-33-15-17-34(18-16-33)78-24-9-5-12-30(73)27-37(49,50)40(55,56)43(61,62)44(63,64)41(57,58)38(51,52)28-31(74)13-6-10-25-79-35-19-21-36(22-20-35)80-26-11-7-14-32(75)29-39(53,54)42(59,60)45(65,66)46(67,68)47(69,70)48(71,72)76/h2,15-22,30-32H,1,3-14,23-29H2
InChIKeySLOZLLXOYXOUMS-UHFFFAOYSA-N
XLogP20.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001656.51
LogP ≤ 520.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene?
The IUPAC name of 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene (CID 162706934) is 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene.
What is the SMILES notation for 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene?
The canonical SMILES for 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene is C=CCCCCOc1ccc(OCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCOc2ccc(OCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)cc2)cc1.
What is the InChIKey of 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene?
The InChIKey is SLOZLLXOYXOUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F24I4O4/c1-2-3-4-8-23-77-33-15-17-34(18-16-33)78-24-9-5-12-30(73)27-37(49,50)40(55,56)43(61,62)44(63,64)41(57,58)38(51,52)28-31(74)13-6-10-25-79-35-19-21-36(22-20-35)80-26-11-7-14-32(75)29-39(53,54)42(59,60)45(65,66)46(67,68)47(69,70)48(71,72)76/h2,15-22,30-32H,1,3-14,23-29H2.
What are the key properties of 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene?
1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene has a molecular weight of 1656.51 g/mol, XLogP of 20.37, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene is sourced from PubChem (CID 162706934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).