9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C22H14S — CID 156865196

IUPAC9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC=Cc1cc2sc3c4ccccc4ccc3c2c2ccccc12
InChIInChI=1S/C22H14S/c1-2-14-13-20-21(18-10-6-5-8-16(14)18)19-12-11-15-7-3-4-9-17(15)22(19)23-20/h2-13H,1H2
InChIKeyOEODMDJOCQPWGV-UHFFFAOYSA-N
MW310.42 g/mol
LogP7.00
Rot. Bonds1

About 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 156865196) has the molecular formula C22H14S and a molecular weight of 310.42 g/mol. Its IUPAC name is 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID156865196
Molecular FormulaC22H14S
Molecular Weight310.42 g/mol
Exact Mass310.08
IUPAC Name9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC=Cc1cc2sc3c4ccccc4ccc3c2c2ccccc12
InChIInChI=1S/C22H14S/c1-2-14-13-20-21(18-10-6-5-8-16(14)18)19-12-11-15-7-3-4-9-17(15)22(19)23-20/h2-13H,1H2
InChIKeyOEODMDJOCQPWGV-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263727
1-ethenylpicene
CID 174294618
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263739
naphtho[1,2-b][1]benzothiol-9-ylboronic acid
CID 142752829
2,3-bis(ethenyl)phenanthrene
CID 144756778
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 157135839
2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 130189070
N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine
CID 142310256
6-phenyl-N-(3-phenylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263760
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856828

Frequently Asked Questions

What is the IUPAC name of 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 156865196) is 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C=Cc1cc2sc3c4ccccc4ccc3c2c2ccccc12.
What is the InChIKey of 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is OEODMDJOCQPWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S/c1-2-14-13-20-21(18-10-6-5-8-16(14)18)19-12-11-15-7-3-4-9-17(15)22(19)23-20/h2-13H,1H2.
What are the key properties of 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 310.42 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 156865196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).