(12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene

C18H12S3 — CID 139393949

IUPAC(12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene
SMILESC=C/C=c1\c(=C/C=C)sc2c1sc1c3ccccc3sc21
InChIInChI=1S/C18H12S3/c1-3-7-11-13(8-4-2)19-17-15(11)21-16-12-9-5-6-10-14(12)20-18(16)17/h3-10H,1-2H2/b11-7+,13-8+
InChIKeyDEENVXWJBWGARY-ZHSLHGDYSA-N
MW324.50 g/mol
LogP5.26
Rot. Bonds2

About (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene

(12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene (PubChem CID 139393949) has the molecular formula C18H12S3 and a molecular weight of 324.50 g/mol. Its IUPAC name is (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene.

Molecular Properties

Compound Name(12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene
PubChem CID139393949
Molecular FormulaC18H12S3
Molecular Weight324.50 g/mol
Exact Mass324.01
IUPAC Name(12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene
SMILESC=C/C=c1\c(=C/C=C)sc2c1sc1c3ccccc3sc21
InChIInChI=1S/C18H12S3/c1-3-7-11-13(8-4-2)19-17-15(11)21-16-12-9-5-6-10-14(12)20-18(16)17/h3-10H,1-2H2/b11-7+,13-8+
InChIKeyDEENVXWJBWGARY-ZHSLHGDYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene with MolForge

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Related Compounds

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CID 135033615
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
13-but-1-enyl-12-methyl-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 123380682
8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 66661576
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CID 167214744
2-dibenzothiophen-4-yl-6-[(1Z)-1-[(3Z)-3-prop-2-enylidene-1-benzothiophen-2-ylidene]ethyl]pyridine
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(1Z,10Z,19Z,28Z)-9,12,27,30-tetrathianonacyclo[27.7.0.02,10.03,8.011,19.013,18.020,28.021,26.031,36]hexatriaconta-1,3,5,7,10,13,15,17,19,21,23,25,28,31,33,35-hexadecaene
CID 15554848
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CID 20556925
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
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CID 162233710

Frequently Asked Questions

What is the IUPAC name of (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene?
The IUPAC name of (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene (CID 139393949) is (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene.
What is the SMILES notation for (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene?
The canonical SMILES for (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene is C=C/C=c1\c(=C/C=C)sc2c1sc1c3ccccc3sc21.
What is the InChIKey of (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene?
The InChIKey is DEENVXWJBWGARY-ZHSLHGDYSA-N. The full InChI is InChI=1S/C18H12S3/c1-3-7-11-13(8-4-2)19-17-15(11)21-16-12-9-5-6-10-14(12)20-18(16)17/h3-10H,1-2H2/b11-7+,13-8+.
What are the key properties of (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene?
(12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene has a molecular weight of 324.50 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,13E)-12,13-bis(prop-2-enylidene)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14)-pentaene is sourced from PubChem (CID 139393949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).