8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C36H18O2P2S4 — CID 139048200

IUPAC8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
SMILESc1cc2c3c(c1)Sc1cccc4c1P3c1c(cccc1S4)O2.c1cc2c3c(c1)Sc1cccc4c1P3c1c(cccc1S4)O2
InChIInChI=1S/2C18H9OPS2/c2*1-4-10-16-12(6-1)21-14-8-3-9-15-18(14)20(16)17-11(19-10)5-2-7-13(17)22-15/h2*1-9H
InChIKeyFORPZICPKOKBIA-UHFFFAOYSA-N
MW672.75 g/mol
LogP8.96
Rot. Bonds

About 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 139048200) has the molecular formula C36H18O2P2S4 and a molecular weight of 672.75 g/mol. Its IUPAC name is 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
PubChem CID139048200
Molecular FormulaC36H18O2P2S4
Molecular Weight672.75 g/mol
Exact Mass671.97
IUPAC Name8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
SMILESc1cc2c3c(c1)Sc1cccc4c1P3c1c(cccc1S4)O2.c1cc2c3c(c1)Sc1cccc4c1P3c1c(cccc1S4)O2
InChIInChI=1S/2C18H9OPS2/c2*1-4-10-16-12(6-1)21-14-8-3-9-15-18(14)20(16)17-11(19-10)5-2-7-13(17)22-15/h2*1-9H
InChIKeyFORPZICPKOKBIA-UHFFFAOYSA-N
XLogP8.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

Benzene, 1-phenoxy-3-[[3-(phenylthio)phenyl]thio]-
CID 81842
1-Thianthren-1-yloxythianthrene
CID 167435101
6,13-Bis(dimethylphosphorothioyl)-5,12-dioxa-7,14-dithiapentacene
CID 12095399
8-Oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 122373122
8-Oxa-14,22-dithia-1lambda5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide
CID 134955616
Chloroform;8-oxa-14,22-dithia-1lambda5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide
CID 139048198
13,27-Dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
CID 139175708
13,27-Dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
CID 139175709
4,6-Bis(diphenylphosphino)phenoxathiine
CID 15815654
2,7-Diphenoxythianthrene
CID 19906714
10-[4-(4-Phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium
CID 22095328
1-Phenoxathiin-1-ylsulfanylphenoxathiine
CID 53742234

Frequently Asked Questions

What is the IUPAC name of 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 139048200) is 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is c1cc2c3c(c1)Sc1cccc4c1P3c1c(cccc1S4)O2.c1cc2c3c(c1)Sc1cccc4c1P3c1c(cccc1S4)O2.
What is the InChIKey of 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The InChIKey is FORPZICPKOKBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H9OPS2/c2*1-4-10-16-12(6-1)21-14-8-3-9-15-18(14)20(16)17-11(19-10)5-2-7-13(17)22-15/h2*1-9H.
What are the key properties of 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 672.75 g/mol, XLogP of 8.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-14,22-dithia-1-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 139048200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).