spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]

C28H24OS — CID 168834595

IUPACspiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]
SMILESc1ccc2c(c1)Oc1c(ccc3c1C1(c4ccccc4-3)C3CC4CC(C3)CC1C4)S2
InChIInChI=1S/C28H24OS/c1-2-6-22-20(5-1)21-9-10-25-27(29-23-7-3-4-8-24(23)30-25)26(21)28(22)18-12-16-11-17(14-18)15-19(28)13-16/h1-10,16-19H,11-15H2
InChIKeyVUXMDGUEXTUOOG-UHFFFAOYSA-N
MW408.57 g/mol
LogP7.67
Rot. Bonds

About spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]

spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine] (PubChem CID 168834595) has the molecular formula C28H24OS and a molecular weight of 408.57 g/mol. Its IUPAC name is spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine].

Molecular Properties

Compound Namespiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]
PubChem CID168834595
Molecular FormulaC28H24OS
Molecular Weight408.57 g/mol
Exact Mass408.15
IUPAC Namespiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]
SMILESc1ccc2c(c1)Oc1c(ccc3c1C1(c4ccccc4-3)C3CC4CC(C3)CC1C4)S2
InChIInChI=1S/C28H24OS/c1-2-6-22-20(5-1)21-9-10-25-27(29-23-7-3-4-8-24(23)30-25)26(21)28(22)18-12-16-11-17(14-18)15-19(28)13-16/h1-10,16-19H,11-15H2
InChIKeyVUXMDGUEXTUOOG-UHFFFAOYSA-N
XLogP7.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-Fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923531
4-[3-(6-Fluorotriphenylen-2-yl)phenyl]phenoxathiine
CID 88923705
3-(3-Fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
CID 144214505
10-Fluoro-18,21,21-trimethyl-5-phenyl-5-(4-phenylsulfanylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 170328801
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166446978
spiro[11H-indeno[1,2-h]chromene-2,9'-thioxanthene]
CID 12994411
spiro[10H-indeno[1,2-g]chromene-2,9'-thioxanthene]
CID 12994412
spiro[6H-indeno[2,1-g]chromene-2,9'-thioxanthene]
CID 12994413
spiro[7H-indeno[2,1-h]chromene-2,9'-thioxanthene]
CID 12994414
2-Oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 15643044
10-(4-Tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium
CID 58445563
3-(2-Methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine
CID 59194838

Frequently Asked Questions

What is the IUPAC name of spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]?
The IUPAC name of spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine] (CID 168834595) is spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine].
What is the SMILES notation for spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]?
The canonical SMILES for spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine] is c1ccc2c(c1)Oc1c(ccc3c1C1(c4ccccc4-3)C3CC4CC(C3)CC1C4)S2.
What is the InChIKey of spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]?
The InChIKey is VUXMDGUEXTUOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24OS/c1-2-6-22-20(5-1)21-9-10-25-27(29-23-7-3-4-8-24(23)30-25)26(21)28(22)18-12-16-11-17(14-18)15-19(28)13-16/h1-10,16-19H,11-15H2.
What are the key properties of spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine]?
spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine] has a molecular weight of 408.57 g/mol, XLogP of 7.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[adamantane-2,12'-indeno[1,2-c]phenoxathiine] is sourced from PubChem (CID 168834595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).