5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C36H36I4O4S4 — CID 122221654

IUPAC5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cc(I)cc1Sc1cc(I)cc(c1OCCC)Sc1cc(I)cc(c1OCCC)Sc1cc(I)cc(c1OCCC)S2
InChIInChI=1S/C36H36I4O4S4/c1-5-9-41-33-25-13-21(37)14-26(33)46-28-16-23(39)18-30(35(28)43-11-7-3)48-32-20-24(40)19-31(36(32)44-12-8-4)47-29-17-22(38)15-27(45-25)34(29)42-10-6-2/h13-20H,5-12H2,1-4H3
InChIKeyUMPHDIUUAGUMBS-UHFFFAOYSA-N
MW1168.56 g/mol
LogP14.18
Rot. Bonds12

About 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 122221654) has the molecular formula C36H36I4O4S4 and a molecular weight of 1168.56 g/mol. Its IUPAC name is 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID122221654
Molecular FormulaC36H36I4O4S4
Molecular Weight1168.56 g/mol
Exact Mass1167.77
IUPAC Name5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cc(I)cc1Sc1cc(I)cc(c1OCCC)Sc1cc(I)cc(c1OCCC)Sc1cc(I)cc(c1OCCC)S2
InChIInChI=1S/C36H36I4O4S4/c1-5-9-41-33-25-13-21(37)14-26(33)46-28-16-23(39)18-30(35(28)43-11-7-3)48-32-20-24(40)19-31(36(32)44-12-8-4)47-29-17-22(38)15-27(45-25)34(29)42-10-6-2/h13-20H,5-12H2,1-4H3
InChIKeyUMPHDIUUAGUMBS-UHFFFAOYSA-N
XLogP14.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.56
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene 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 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 122221654) is 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCOc1c2cc(I)cc1Sc1cc(I)cc(c1OCCC)Sc1cc(I)cc(c1OCCC)Sc1cc(I)cc(c1OCCC)S2.
What is the InChIKey of 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is UMPHDIUUAGUMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36I4O4S4/c1-5-9-41-33-25-13-21(37)14-26(33)46-28-16-23(39)18-30(35(28)43-11-7-3)48-32-20-24(40)19-31(36(32)44-12-8-4)47-29-17-22(38)15-27(45-25)34(29)42-10-6-2/h13-20H,5-12H2,1-4H3.
What are the key properties of 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1168.56 g/mol, XLogP of 14.18, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetraiodo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 122221654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).