2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole

C38H48Se2 — CID 59181287

IUPAC2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole
SMILESCCCCCCCCCCC#Cc1ccc2c(c1)[se]c1c3ccc(C#CCCCCCCCCCC)cc3[se]c21
InChIInChI=1S/C38H48Se2/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33-35(29-31)39-38-34-28-26-32(30-36(34)40-37(33)38)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-20H2,1-2H3
InChIKeyFMFOUDQQSVWGTQ-UHFFFAOYSA-N
MW662.72 g/mol
LogP11.02
Rot. Bonds16

About 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole

2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole (PubChem CID 59181287) has the molecular formula C38H48Se2 and a molecular weight of 662.72 g/mol. Its IUPAC name is 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole.

Molecular Properties

Compound Name2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole
PubChem CID59181287
Molecular FormulaC38H48Se2
Molecular Weight662.72 g/mol
Exact Mass664.21
IUPAC Name2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole
SMILESCCCCCCCCCCC#Cc1ccc2c(c1)[se]c1c3ccc(C#CCCCCCCCCCC)cc3[se]c21
InChIInChI=1S/C38H48Se2/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33-35(29-31)39-38-34-28-26-32(30-36(34)40-37(33)38)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-20H2,1-2H3
InChIKeyFMFOUDQQSVWGTQ-UHFFFAOYSA-N
XLogP11.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.72
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole 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

2,7-bis(hex-1-ynyl)-9H-carbazole
CID 165358279
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
tridec-1-ynylbenzene
CID 19991064
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-bromo-3-non-1-ynylbenzene
CID 155367802
ethane;non-1-ynylbenzene
CID 143616673
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
6-oct-1-ynyl-1-benzothiophene
CID 118530656

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole?
The IUPAC name of 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole (CID 59181287) is 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole.
What is the SMILES notation for 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole?
The canonical SMILES for 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole is CCCCCCCCCCC#Cc1ccc2c(c1)[se]c1c3ccc(C#CCCCCCCCCCC)cc3[se]c21.
What is the InChIKey of 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole?
The InChIKey is FMFOUDQQSVWGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48Se2/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33-35(29-31)39-38-34-28-26-32(30-36(34)40-37(33)38)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-20H2,1-2H3.
What are the key properties of 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole?
2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole has a molecular weight of 662.72 g/mol, XLogP of 11.02, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole is sourced from PubChem (CID 59181287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).