9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one

C26H14OS — CID 101408170

IUPAC9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one
SMILESO=C1c2ccccc2-c2c1c1c(c3c2sc2ccccc23)Cc2ccccc2-1
InChIInChI=1S/C26H14OS/c27-25-17-10-4-3-9-16(17)23-24(25)21-15-8-2-1-7-14(15)13-19(21)22-18-11-5-6-12-20(18)28-26(22)23/h1-12H,13H2
InChIKeyBCKWWGJPTLIBBD-UHFFFAOYSA-N
MW374.46 g/mol
LogP6.84
Rot. Bonds

About 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one

9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one (PubChem CID 101408170) has the molecular formula C26H14OS and a molecular weight of 374.46 g/mol. Its IUPAC name is 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one.

Molecular Properties

Compound Name9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one
PubChem CID101408170
Molecular FormulaC26H14OS
Molecular Weight374.46 g/mol
Exact Mass374.08
IUPAC Name9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one
SMILESO=C1c2ccccc2-c2c1c1c(c3c2sc2ccccc23)Cc2ccccc2-1
InChIInChI=1S/C26H14OS/c27-25-17-10-4-3-9-16(17)23-24(25)21-15-8-2-1-7-14(15)13-19(21)22-18-11-5-6-12-20(18)28-26(22)23/h1-12H,13H2
InChIKeyBCKWWGJPTLIBBD-UHFFFAOYSA-N
XLogP6.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one with MolForge

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Related Compounds

12H-fluoreno[2,1-b][1]benzothiole
CID 122434434
28-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 157334144
2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one
CID 164765338
1-(9H-fluoren-1-yl)anthracene-9,10-dione
CID 141480667
5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 158082870
10,10-dioxo-2-[12-(9,10,10-trioxothioxanthen-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl]thioxanthen-9-one
CID 155081430
5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
CID 126632985
1,2,3,4-tetrahydroxy-10H-anthracen-9-one
CID 91457355
13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene
CID 22955594
N-(2,3-diphenyl-9H-fluoren-1-yl)-N-(2-phenylphenyl)dibenzothiophen-1-amine
CID 166135046
1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate
CID 90352332
9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 129193654

Frequently Asked Questions

What is the IUPAC name of 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one?
The IUPAC name of 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one (CID 101408170) is 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one.
What is the SMILES notation for 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one?
The canonical SMILES for 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one is O=C1c2ccccc2-c2c1c1c(c3c2sc2ccccc23)Cc2ccccc2-1.
What is the InChIKey of 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one?
The InChIKey is BCKWWGJPTLIBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14OS/c27-25-17-10-4-3-9-16(17)23-24(25)21-15-8-2-1-7-14(15)13-19(21)22-18-11-5-6-12-20(18)28-26(22)23/h1-12H,13H2.
What are the key properties of 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one?
9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one has a molecular weight of 374.46 g/mol, XLogP of 6.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one is sourced from PubChem (CID 101408170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).