4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine

C66H84I2O12 — CID 139125685

IUPAC4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2.II
InChIInChI=1S/C66H84O12.I2/c1-13-67-55-31-44-26-46-34-60(72-18-6)48(36-59(46)71-17-5)28-50-38-64(76-22-10)52(40-63(50)75-21-9)30-54-42-65(77-23-11)53(41-66(54)78-24-12)29-51-39-61(73-19-7)49(37-62(51)74-20-8)27-47-35-57(69-15-3)45(33-58(47)70-16-4)25-43(55)32-56(44)68-14-2;1-2/h31-42H,13-30H2,1-12H3;
InChIKeyJESLTPHPWRLTAW-UHFFFAOYSA-N
MW1323.19 g/mol
LogP16.10
Rot. Bonds24

About 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine

4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine (PubChem CID 139125685) has the molecular formula C66H84I2O12 and a molecular weight of 1323.19 g/mol. Its IUPAC name is 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine.

Molecular Properties

Compound Name4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine
PubChem CID139125685
Molecular FormulaC66H84I2O12
Molecular Weight1323.19 g/mol
Exact Mass1322.41
IUPAC Name4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2.II
InChIInChI=1S/C66H84O12.I2/c1-13-67-55-31-44-26-46-34-60(72-18-6)48(36-59(46)71-17-5)28-50-38-64(76-22-10)52(40-63(50)75-21-9)30-54-42-65(77-23-11)53(41-66(54)78-24-12)29-51-39-61(73-19-7)49(37-62(51)74-20-8)27-47-35-57(69-15-3)45(33-58(47)70-16-4)25-43(55)32-56(44)68-14-2;1-2/h31-42H,13-30H2,1-12H3;
InChIKeyJESLTPHPWRLTAW-UHFFFAOYSA-N
XLogP16.10
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.19
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine?
The IUPAC name of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine (CID 139125685) is 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine.
What is the SMILES notation for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine?
The canonical SMILES for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine is CCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2.II.
What is the InChIKey of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine?
The InChIKey is JESLTPHPWRLTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84O12.I2/c1-13-67-55-31-44-26-46-34-60(72-18-6)48(36-59(46)71-17-5)28-50-38-64(76-22-10)52(40-63(50)75-21-9)30-54-42-65(77-23-11)53(41-66(54)78-24-12)29-51-39-61(73-19-7)49(37-62(51)74-20-8)27-47-35-57(69-15-3)45(33-58(47)70-16-4)25-43(55)32-56(44)68-14-2;1-2/h31-42H,13-30H2,1-12H3;.
What are the key properties of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine?
4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine has a molecular weight of 1323.19 g/mol, XLogP of 16.10, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine is sourced from PubChem (CID 139125685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).