3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene

C28H16S2 — CID 144526896

IUPAC3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
SMILESCC#Cc1c2ccccc2cc2sc3c(sc4cc5ccccc5c(C#CC)c43)c12
InChIInChI=1S/C28H16S2/c1-3-9-21-19-13-7-5-11-17(19)15-23-25(21)27-28(29-23)26-22(10-4-2)20-14-8-6-12-18(20)16-24(26)30-27/h5-8,11-16H,1-2H3
InChIKeyPFTQIEFEERWJPH-UHFFFAOYSA-N
MW416.57 g/mol
LogP8.32
Rot. Bonds

About 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene

3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene (PubChem CID 144526896) has the molecular formula C28H16S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
PubChem CID144526896
Molecular FormulaC28H16S2
Molecular Weight416.57 g/mol
Exact Mass416.07
IUPAC Name3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
SMILESCC#Cc1c2ccccc2cc2sc3c(sc4cc5ccccc5c(C#CC)c43)c12
InChIInChI=1S/C28H16S2/c1-3-9-21-19-13-7-5-11-17(19)15-23-25(21)27-28(29-23)26-22(10-4-2)20-14-8-6-12-18(20)16-24(26)30-27/h5-8,11-16H,1-2H3
InChIKeyPFTQIEFEERWJPH-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,15-bis(dec-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
CID 90264229
6,13-bis(prop-1-ynyl)pentacene
CID 15530601
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
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
2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene
CID 161193415
15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene
CID 162700590
2-(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-undecaen-7-yl)ethynyl-trimethylsilane
CID 177481423
2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene
CID 59779458
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
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
CID 149009096
1,8-bis(prop-1-ynyl)anthracene
CID 122211067

Frequently Asked Questions

What is the IUPAC name of 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene?
The IUPAC name of 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene (CID 144526896) is 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene.
What is the SMILES notation for 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene?
The canonical SMILES for 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene is CC#Cc1c2ccccc2cc2sc3c(sc4cc5ccccc5c(C#CC)c43)c12.
What is the InChIKey of 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene?
The InChIKey is PFTQIEFEERWJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16S2/c1-3-9-21-19-13-7-5-11-17(19)15-23-25(21)27-28(29-23)26-22(10-4-2)20-14-8-6-12-18(20)16-24(26)30-27/h5-8,11-16H,1-2H3.
What are the key properties of 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene?
3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene has a molecular weight of 416.57 g/mol, XLogP of 8.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene is sourced from PubChem (CID 144526896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).