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

C42H44S2 — CID 90264229

IUPAC3,15-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
SMILESCCCCCCCCC#Cc1c2ccccc2cc2sc3c(sc4cc5ccccc5c(C#CCCCCCCCC)c43)c12
InChIInChI=1S/C42H44S2/c1-3-5-7-9-11-13-15-17-27-35-33-25-21-19-23-31(33)29-37-39(35)41-42(43-37)40-36(28-18-16-14-12-10-8-6-4-2)34-26-22-20-24-32(34)30-38(40)44-41/h19-26,29-30H,3-16H2,1-2H3
InChIKeyZYERQSHSWVARKB-UHFFFAOYSA-N
MW612.95 g/mol
LogP13.78
Rot. Bonds12

About 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

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 (PubChem CID 90264229) has the molecular formula C42H44S2 and a molecular weight of 612.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,15-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
PubChem CID90264229
Molecular FormulaC42H44S2
Molecular Weight612.95 g/mol
Exact Mass612.29
IUPAC Name3,15-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
SMILESCCCCCCCCC#Cc1c2ccccc2cc2sc3c(sc4cc5ccccc5c(C#CCCCCCCCC)c43)c12
InChIInChI=1S/C42H44S2/c1-3-5-7-9-11-13-15-17-27-35-33-25-21-19-23-31(33)29-37-39(35)41-42(43-37)40-36(28-18-16-14-12-10-8-6-4-2)34-26-22-20-24-32(34)30-38(40)44-41/h19-26,29-30H,3-16H2,1-2H3
InChIKeyZYERQSHSWVARKB-UHFFFAOYSA-N
XLogP13.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.95
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC#Cc1c2ccccc2cc2sc3c(sc4cc5ccccc5c(C#CCCCCCCCC)c43)c12.
What is the InChIKey of 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?
The InChIKey is ZYERQSHSWVARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44S2/c1-3-5-7-9-11-13-15-17-27-35-33-25-21-19-23-31(33)29-37-39(35)41-42(43-37)40-36(28-18-16-14-12-10-8-6-4-2)34-26-22-20-24-32(34)30-38(40)44-41/h19-26,29-30H,3-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 612.95 g/mol, XLogP of 13.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90264229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).