3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one

C44H65NOSSi — CID 157370177

IUPAC3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one
SMILESCCCCCCCCN1Cc2c(C)sc(-c3ccc4c(c3)[Si](CC(CC)CCCC)(CC(CC)CCCC)c3cc(C)ccc3-4)c2C1=O
InChIInChI=1S/C44H65NOSSi/c1-8-13-16-17-18-19-26-45-29-39-33(7)47-43(42(39)44(45)46)36-23-25-38-37-24-22-32(6)27-40(37)48(41(38)28-36,30-34(11-4)20-14-9-2)31-35(12-5)21-15-10-3/h22-25,27-28,34-35H,8-21,26,29-31H2,1-7H3
InChIKeyVKUXMBZGKGPVOR-UHFFFAOYSA-N
MW684.16 g/mol
LogP12.32
Rot. Bonds20

About 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one

3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one (PubChem CID 157370177) has the molecular formula C44H65NOSSi and a molecular weight of 684.16 g/mol. Its IUPAC name is 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one
PubChem CID157370177
Molecular FormulaC44H65NOSSi
Molecular Weight684.16 g/mol
Exact Mass683.46
IUPAC Name3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one
SMILESCCCCCCCCN1Cc2c(C)sc(-c3ccc4c(c3)[Si](CC(CC)CCCC)(CC(CC)CCCC)c3cc(C)ccc3-4)c2C1=O
InChIInChI=1S/C44H65NOSSi/c1-8-13-16-17-18-19-26-45-29-39-33(7)47-43(42(39)44(45)46)36-23-25-38-37-24-22-32(6)27-40(37)48(41(38)28-36,30-34(11-4)20-14-9-2)31-35(12-5)21-15-10-3/h22-25,27-28,34-35H,8-21,26,29-31H2,1-7H3
InChIKeyVKUXMBZGKGPVOR-UHFFFAOYSA-N
XLogP12.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.16
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one 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-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one?
The IUPAC name of 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one (CID 157370177) is 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one.
What is the SMILES notation for 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one?
The canonical SMILES for 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one is CCCCCCCCN1Cc2c(C)sc(-c3ccc4c(c3)[Si](CC(CC)CCCC)(CC(CC)CCCC)c3cc(C)ccc3-4)c2C1=O.
What is the InChIKey of 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one?
The InChIKey is VKUXMBZGKGPVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65NOSSi/c1-8-13-16-17-18-19-26-45-29-39-33(7)47-43(42(39)44(45)46)36-23-25-38-37-24-22-32(6)27-40(37)48(41(38)28-36,30-34(11-4)20-14-9-2)31-35(12-5)21-15-10-3/h22-25,27-28,34-35H,8-21,26,29-31H2,1-7H3.
What are the key properties of 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one?
3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one has a molecular weight of 684.16 g/mol, XLogP of 12.32, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-1-methyl-5-octyl-6H-thieno[3,4-c]pyrrol-4-one is sourced from PubChem (CID 157370177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).