13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene

C24H12S3 — CID 71255913

IUPAC13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene
SMILESc1ccc2cc3c(cc2c1)sc1c3sc2sc3cc4ccccc4cc3c21
InChIInChI=1S/C24H12S3/c1-3-7-15-11-19-17(9-13(15)5-1)21-23-22(27-24(21)26-19)18-10-14-6-2-4-8-16(14)12-20(18)25-23/h1-12H
InChIKeyHVBKDMFNNYTUBH-UHFFFAOYSA-N
MW396.56 g/mol
LogP8.79
Rot. Bonds

About 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene

13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene (PubChem CID 71255913) has the molecular formula C24H12S3 and a molecular weight of 396.56 g/mol. Its IUPAC name is 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene
PubChem CID71255913
Molecular FormulaC24H12S3
Molecular Weight396.56 g/mol
Exact Mass396.01
IUPAC Name13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene
SMILESc1ccc2cc3c(cc2c1)sc1c3sc2sc3cc4ccccc4cc3c21
InChIInChI=1S/C24H12S3/c1-3-7-15-11-19-17(9-13(15)5-1)21-23-22(27-24(21)26-19)18-10-14-6-2-4-8-16(14)12-20(18)25-23/h1-12H
InChIKeyHVBKDMFNNYTUBH-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene with MolForge

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Related Compounds

12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene
CID 102138832
2,16-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126491864
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927
1-bromo-4-chloronaphtho[2,3-b][1]benzothiole
CID 166856898
9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
CID 102289463
6,16-dibromo-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 71255916
7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167351626
8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane
CID 160963209
13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene
CID 144577722
7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363996
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442

Frequently Asked Questions

What is the IUPAC name of 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene?
The IUPAC name of 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene (CID 71255913) is 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene.
What is the SMILES notation for 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene?
The canonical SMILES for 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene is c1ccc2cc3c(cc2c1)sc1c3sc2sc3cc4ccccc4cc3c21.
What is the InChIKey of 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene?
The InChIKey is HVBKDMFNNYTUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12S3/c1-3-7-15-11-19-17(9-13(15)5-1)21-23-22(27-24(21)26-19)18-10-14-6-2-4-8-16(14)12-20(18)25-23/h1-12H.
What are the key properties of 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene?
13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene has a molecular weight of 396.56 g/mol, XLogP of 8.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene is sourced from PubChem (CID 71255913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).