19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene

C25H32S2 — CID 10810777

IUPAC19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene
SMILESc1c2cc3cc1CSCc1cc(cc(c1)CSC3)CCCCCCCCC2
InChIInChI=1S/C25H32S2/c1-2-4-6-8-20-10-22-14-23(11-20)17-27-19-25-13-21(9-7-5-3-1)12-24(15-25)18-26-16-22/h10-15H,1-9,16-19H2
InChIKeyBDJFLMSOARQQNE-UHFFFAOYSA-N
MW396.67 g/mol
LogP7.70
Rot. Bonds

About 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene

19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene (PubChem CID 10810777) has the molecular formula C25H32S2 and a molecular weight of 396.67 g/mol. Its IUPAC name is 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene.

Molecular Properties

Compound Name19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene
PubChem CID10810777
Molecular FormulaC25H32S2
Molecular Weight396.67 g/mol
Exact Mass396.19
IUPAC Name19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene
SMILESc1c2cc3cc1CSCc1cc(cc(c1)CSC3)CCCCCCCCC2
InChIInChI=1S/C25H32S2/c1-2-4-6-8-20-10-22-14-23(11-20)17-27-19-25-13-21(9-7-5-3-1)12-24(15-25)18-26-16-22/h10-15H,1-9,16-19H2
InChIKeyBDJFLMSOARQQNE-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene?
The IUPAC name of 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene (CID 10810777) is 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene.
What is the SMILES notation for 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene?
The canonical SMILES for 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene is c1c2cc3cc1CSCc1cc(cc(c1)CSC3)CCCCCCCCC2.
What is the InChIKey of 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene?
The InChIKey is BDJFLMSOARQQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32S2/c1-2-4-6-8-20-10-22-14-23(11-20)17-27-19-25-13-21(9-7-5-3-1)12-24(15-25)18-26-16-22/h10-15H,1-9,16-19H2.
What are the key properties of 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene?
19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene has a molecular weight of 396.67 g/mol, XLogP of 7.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene is sourced from PubChem (CID 10810777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).