7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane

C27H22S2 — CID 142370528

IUPAC7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane
SMILESCCC.c1cc2cc3c(cc2s1)-c1cc2c(cc1C3)-c1cc3sccc3cc1C2
InChIInChI=1S/C24H14S2.C3H8/c1-3-25-23-11-21-15(5-13(1)23)7-17-9-20-18(10-19(17)21)8-16-6-14-2-4-26-24(14)12-22(16)20;1-3-2/h1-6,9-12H,7-8H2;3H2,1-2H3
InChIKeyXZVNJYCLZZIUAW-UHFFFAOYSA-N
MW410.61 g/mol
LogP8.67
Rot. Bonds

About 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane

7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane (PubChem CID 142370528) has the molecular formula C27H22S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane.

Molecular Properties

Compound Name7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane
PubChem CID142370528
Molecular FormulaC27H22S2
Molecular Weight410.61 g/mol
Exact Mass410.12
IUPAC Name7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane
SMILESCCC.c1cc2cc3c(cc2s1)-c1cc2c(cc1C3)-c1cc3sccc3cc1C2
InChIInChI=1S/C24H14S2.C3H8/c1-3-25-23-11-21-15(5-13(1)23)7-17-9-20-18(10-19(17)21)8-16-6-14-2-4-26-24(14)12-22(16)20;1-3-2/h1-6,9-12H,7-8H2;3H2,1-2H3
InChIKeyXZVNJYCLZZIUAW-UHFFFAOYSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane with MolForge

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Related Compounds

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CID 174266644
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CID 102225165
5H-cyclohepta[f][1]benzothiole;ethane
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thieno[3,2-f][2]benzofuran
CID 121459085
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CID 58410946
nonacyclo[19.16.0.03,19.04,17.06,15.08,13.023,36.025,34.027,32]heptatriaconta-1(37),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33,35-octadecaene
CID 59787194
5,6-ditert-butyl-1-benzothiophene
CID 58774764
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CID 69041141
2H-thieno[2,3-f]benzotriazole
CID 90249375
5-bromo-1-benzothiophene
CID 2776578
1-(5,6-dihydrothieno[3,2-f]indol-7-yl)ethanone
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5-(2-methylbutan-2-yl)-1-benzothiophene
CID 137451067

Frequently Asked Questions

What is the IUPAC name of 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane?
The IUPAC name of 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane (CID 142370528) is 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane.
What is the SMILES notation for 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane?
The canonical SMILES for 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane is CCC.c1cc2cc3c(cc2s1)-c1cc2c(cc1C3)-c1cc3sccc3cc1C2.
What is the InChIKey of 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane?
The InChIKey is XZVNJYCLZZIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14S2.C3H8/c1-3-25-23-11-21-15(5-13(1)23)7-17-9-20-18(10-19(17)21)8-16-6-14-2-4-26-24(14)12-22(16)20;1-3-2/h1-6,9-12H,7-8H2;3H2,1-2H3.
What are the key properties of 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane?
7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane has a molecular weight of 410.61 g/mol, XLogP of 8.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane is sourced from PubChem (CID 142370528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).