3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene

C22H14OS — CID 135242674

IUPAC3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene
SMILESc1ccc2c3c(oc2c1)-c1ccc2c(sc4ccccc42)c1CC3
InChIInChI=1S/C22H14OS/c1-3-7-19-13(5-1)15-9-12-18-16(21(15)23-19)10-11-17-14-6-2-4-8-20(14)24-22(17)18/h1-8,10-11H,9,12H2
InChIKeyHFRWPTHANLMGRO-UHFFFAOYSA-N
MW326.42 g/mol
LogP6.57
Rot. Bonds

About 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene

3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene (PubChem CID 135242674) has the molecular formula C22H14OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene.

Molecular Properties

Compound Name3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene
PubChem CID135242674
Molecular FormulaC22H14OS
Molecular Weight326.42 g/mol
Exact Mass326.08
IUPAC Name3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene
SMILESc1ccc2c3c(oc2c1)-c1ccc2c(sc4ccccc42)c1CC3
InChIInChI=1S/C22H14OS/c1-3-7-19-13(5-1)15-9-12-18-16(21(15)23-19)10-11-17-14-6-2-4-8-20(14)24-22(17)18/h1-8,10-11H,9,12H2
InChIKeyHFRWPTHANLMGRO-UHFFFAOYSA-N
XLogP6.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene with MolForge

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Related Compounds

3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 135242913
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
2-(35-dibenzofuran-2-yl-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl)dibenzofuran
CID 89416920
N-dibenzofuran-1-yl-N-(3-phenyldibenzothiophen-4-yl)dibenzofuran-1-amine
CID 171435164
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran
CID 176742883
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
1-(3-phenyldibenzothiophen-4-yl)-3-(2-phenylphenyl)-2-benzofuran
CID 156552681
N-(4-dibenzofuran-2-ylphenyl)-N,3-diphenyldibenzothiophen-4-amine
CID 171434947
20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348416
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336

Frequently Asked Questions

What is the IUPAC name of 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene?
The IUPAC name of 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene (CID 135242674) is 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene.
What is the SMILES notation for 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene?
The canonical SMILES for 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene is c1ccc2c3c(oc2c1)-c1ccc2c(sc4ccccc42)c1CC3.
What is the InChIKey of 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene?
The InChIKey is HFRWPTHANLMGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14OS/c1-3-7-19-13(5-1)15-9-12-18-16(21(15)23-19)10-11-17-14-6-2-4-8-20(14)24-22(17)18/h1-8,10-11H,9,12H2.
What are the key properties of 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene?
3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene has a molecular weight of 326.42 g/mol, XLogP of 6.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene is sourced from PubChem (CID 135242674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).