5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene

C24H24S2 — CID 5249778

IUPAC5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene
SMILESC1=CC2C3=CC4C=C(CSCC5=CC6C=C(CSC3)C3C=CC5C63)C1C42
InChIInChI=1S/C24H24S2/c1-2-20-16-6-13-5-15(19(1)23(13)20)9-25-11-17-7-14-8-18(12-26-10-16)22-4-3-21(17)24(14)22/h1-8,13-14,19-24H,9-12H2
InChIKeyYFWITSBIJQNGMB-UHFFFAOYSA-N
MW376.59 g/mol
LogP5.30
Rot. Bonds

About 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene

5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene (PubChem CID 5249778) has the molecular formula C24H24S2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene.

Molecular Properties

Compound Name5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene
PubChem CID5249778
Molecular FormulaC24H24S2
Molecular Weight376.59 g/mol
Exact Mass376.13
IUPAC Name5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene
SMILESC1=CC2C3=CC4C=C(CSCC5=CC6C=C(CSC3)C3C=CC5C63)C1C42
InChIInChI=1S/C24H24S2/c1-2-20-16-6-13-5-15(19(1)23(13)20)9-25-11-17-7-14-8-18(12-26-10-16)22-4-3-21(17)24(14)22/h1-8,13-14,19-24H,9-12H2
InChIKeyYFWITSBIJQNGMB-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,7R,10R)-2-[(1R,4S,7S,10S)-2-tricyclo[5.2.1.04,10]deca-2,5,8-trienyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene
CID 125036364
trimethyl-[(1R,2R,5S,6S)-7-tricyclo[4.2.2.02,5]deca-7,9-dienyl]silane
CID 11586488
(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98048518
tetracyclo[6.2.2.23,6.02,7]tetradeca-9,11,13-triene-4,5-dione
CID 14893582
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde
CID 89201076
(1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid
CID 124923045
1,3,3a,4,5,6-hexahydro-2-benzothiophene
CID 59881969
bicyclo[2.1.0]pent-2-en-5-one
CID 71441751
3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one
CID 70069088
(1S,4R,7S)-7-methylbicyclo[2.2.1]hepta-2,5-dien-2-ol
CID 134894419
4-bromothiane-3,5-dione
CID 91578693
1,7,7a,11a-tetrahydro-2,6-benzodithionin-4-one
CID 69258538

Frequently Asked Questions

What is the IUPAC name of 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene?
The IUPAC name of 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene (CID 5249778) is 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene.
What is the SMILES notation for 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene?
The canonical SMILES for 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene is C1=CC2C3=CC4C=C(CSCC5=CC6C=C(CSC3)C3C=CC5C63)C1C42.
What is the InChIKey of 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene?
The InChIKey is YFWITSBIJQNGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24S2/c1-2-20-16-6-13-5-15(19(1)23(13)20)9-25-11-17-7-14-8-18(12-26-10-16)22-4-3-21(17)24(14)22/h1-8,13-14,19-24H,9-12H2.
What are the key properties of 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene?
5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene has a molecular weight of 376.59 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dithiaheptacyclo[17.5.1.17,13.03,23.08,12.011,15.020,24]hexacosa-2,7(26),9,14,19(25),21-hexaene is sourced from PubChem (CID 5249778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).