23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene

C60H39Cl — CID 102127640

IUPAC23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
SMILESClc1cc2ccc1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C60H39Cl/c61-60-39-58-37-38-59(60)57-35-33-55(34-36-57)53-27-25-51(26-28-53)49-19-17-47(18-20-49)45-11-9-43(10-12-45)41-3-1-40(2-4-41)42-5-7-44(8-6-42)46-13-15-48(16-14-46)50-21-23-52(24-22-50)54-29-31-56(58)32-30-54/h1-39H/b42-40-,43-41-,46-44-,47-45-,50-48-,51-49-,54-52-,55-53-,58-56-,59-57-
InChIKeyCBKPAPOFALCJAG-JGISUGCESA-N
MW795.43 g/mol
LogP17.32
Rot. Bonds

About 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene

23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene (PubChem CID 102127640) has the molecular formula C60H39Cl and a molecular weight of 795.43 g/mol. Its IUPAC name is 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene.

Molecular Properties

Compound Name23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
PubChem CID102127640
Molecular FormulaC60H39Cl
Molecular Weight795.43 g/mol
Exact Mass794.27
IUPAC Name23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
SMILESClc1cc2ccc1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C60H39Cl/c61-60-39-58-37-38-59(60)57-35-33-55(34-36-57)53-27-25-51(26-28-53)49-19-17-47(18-20-49)45-11-9-43(10-12-45)41-3-1-40(2-4-41)42-5-7-44(8-6-42)46-13-15-48(16-14-46)50-21-23-52(24-22-50)54-29-31-56(58)32-30-54/h1-39H/b42-40-,43-41-,46-44-,47-45-,50-48-,51-49-,54-52-,55-53-,58-56-,59-57-
InChIKeyCBKPAPOFALCJAG-JGISUGCESA-N
XLogP17.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.43
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene?
The IUPAC name of 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene (CID 102127640) is 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene.
What is the SMILES notation for 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene?
The canonical SMILES for 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene is Clc1cc2ccc1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc-2cc1.
What is the InChIKey of 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene?
The InChIKey is CBKPAPOFALCJAG-JGISUGCESA-N. The full InChI is InChI=1S/C60H39Cl/c61-60-39-58-37-38-59(60)57-35-33-55(34-36-57)53-27-25-51(26-28-53)49-19-17-47(18-20-49)45-11-9-43(10-12-45)41-3-1-40(2-4-41)42-5-7-44(8-6-42)46-13-15-48(16-14-46)50-21-23-52(24-22-50)54-29-31-56(58)32-30-54/h1-39H/b42-40-,43-41-,46-44-,47-45-,50-48-,51-49-,54-52-,55-53-,58-56-,59-57-.
What are the key properties of 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene?
23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene has a molecular weight of 795.43 g/mol, XLogP of 17.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene is sourced from PubChem (CID 102127640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).