6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene

C26H12S4 — CID 123469850

IUPAC6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene
SMILESc1cc2cc3sc4ccc5c(ccc6sc7cc8ccsc8cc7c65)c4c3cc2s1
InChIInChI=1S/C26H12S4/c1-3-19-26(18-12-22-14(6-8-28-22)10-24(18)29-19)16-2-4-20-25(15(1)16)17-11-21-13(5-7-27-21)9-23(17)30-20/h1-12H
InChIKeyVZGMRZNYPRDSRO-UHFFFAOYSA-N
MW452.65 g/mol
LogP10.01
Rot. Bonds

About 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene

6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene (PubChem CID 123469850) has the molecular formula C26H12S4 and a molecular weight of 452.65 g/mol. Its IUPAC name is 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene.

Molecular Properties

Compound Name6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene
PubChem CID123469850
Molecular FormulaC26H12S4
Molecular Weight452.65 g/mol
Exact Mass451.98
IUPAC Name6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene
SMILESc1cc2cc3sc4ccc5c(ccc6sc7cc8ccsc8cc7c65)c4c3cc2s1
InChIInChI=1S/C26H12S4/c1-3-19-26(18-12-22-14(6-8-28-22)10-24(18)29-19)16-2-4-20-25(15(1)16)17-11-21-13(5-7-27-21)9-23(17)30-20/h1-12H
InChIKeyVZGMRZNYPRDSRO-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene with MolForge

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Related Compounds

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CID 58410946
7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
CID 58410823
3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene
CID 123242339
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
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[1]benzothiolo[6,5-f][1]benzothiol-7-amine
CID 129178000
6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
CID 146620994
7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275144
7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene
CID 166868554
9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene
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2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 25213369
5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaen-6-yl(trimethyl)silane
CID 58411078
6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
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Frequently Asked Questions

What is the IUPAC name of 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene?
The IUPAC name of 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene (CID 123469850) is 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene.
What is the SMILES notation for 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene?
The canonical SMILES for 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene is c1cc2cc3sc4ccc5c(ccc6sc7cc8ccsc8cc7c65)c4c3cc2s1.
What is the InChIKey of 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene?
The InChIKey is VZGMRZNYPRDSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12S4/c1-3-19-26(18-12-22-14(6-8-28-22)10-24(18)29-19)16-2-4-20-25(15(1)16)17-11-21-13(5-7-27-21)9-23(17)30-20/h1-12H.
What are the key properties of 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene?
6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene has a molecular weight of 452.65 g/mol, XLogP of 10.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene is sourced from PubChem (CID 123469850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).