7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene

C22H12S2 — CID 58410823

IUPAC7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
SMILESc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1
InChIInChI=1S/C22H12S2/c1-3-17-18(19-9-15-5-7-23-21(15)11-13(1)19)4-2-14-12-22-16(6-8-24-22)10-20(14)17/h1-12H
InChIKeyQFVKFNJEOBKSOS-UHFFFAOYSA-N
MW340.47 g/mol
LogP7.58
Rot. Bonds

About 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene

7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene (PubChem CID 58410823) has the molecular formula C22H12S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene.

Molecular Properties

Compound Name7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
PubChem CID58410823
Molecular FormulaC22H12S2
Molecular Weight340.47 g/mol
Exact Mass340.04
IUPAC Name7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
SMILESc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1
InChIInChI=1S/C22H12S2/c1-3-17-18(19-9-15-5-7-23-21(15)11-13(1)19)4-2-14-12-22-16(6-8-24-22)10-20(14)17/h1-12H
InChIKeyQFVKFNJEOBKSOS-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene?
The IUPAC name of 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene (CID 58410823) is 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene.
What is the SMILES notation for 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene?
The canonical SMILES for 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene is c1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1.
What is the InChIKey of 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene?
The InChIKey is QFVKFNJEOBKSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12S2/c1-3-17-18(19-9-15-5-7-23-21(15)11-13(1)19)4-2-14-12-22-16(6-8-24-22)10-20(14)17/h1-12H.
What are the key properties of 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene?
7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene has a molecular weight of 340.47 g/mol, XLogP of 7.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene is sourced from PubChem (CID 58410823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).