4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline

C49H44BNOS2 — CID 132511295

IUPAC4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline
SMILESCOc1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc3cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)sc23)cc1
InChIInChI=1S/C49H44BNOS2/c1-31-26-33(3)46(34(4)27-31)50(47-35(5)28-32(2)29-36(47)6)44-30-43-49(54-44)45(37-20-24-42(52-7)25-21-37)48(53-43)38-18-22-41(23-19-38)51(39-14-10-8-11-15-39)40-16-12-9-13-17-40/h8-30H,1-7H3
InChIKeyYVIGPSBJDCOUPO-UHFFFAOYSA-N
MW737.84 g/mol
LogP12.14
Rot. Bonds9

About 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline

4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline (PubChem CID 132511295) has the molecular formula C49H44BNOS2 and a molecular weight of 737.84 g/mol. Its IUPAC name is 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline
PubChem CID132511295
Molecular FormulaC49H44BNOS2
Molecular Weight737.84 g/mol
Exact Mass737.30
IUPAC Name4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline
SMILESCOc1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc3cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)sc23)cc1
InChIInChI=1S/C49H44BNOS2/c1-31-26-33(3)46(34(4)27-31)50(47-35(5)28-32(2)29-36(47)6)44-30-43-49(54-44)45(37-20-24-42(52-7)25-21-37)48(53-43)38-18-22-41(23-19-38)51(39-14-10-8-11-15-39)40-16-12-9-13-17-40/h8-30H,1-7H3
InChIKeyYVIGPSBJDCOUPO-UHFFFAOYSA-N
XLogP12.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.84
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline (CID 132511295) is 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline is COc1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc3cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)sc23)cc1.
What is the InChIKey of 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline?
The InChIKey is YVIGPSBJDCOUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44BNOS2/c1-31-26-33(3)46(34(4)27-31)50(47-35(5)28-32(2)29-36(47)6)44-30-43-49(54-44)45(37-20-24-42(52-7)25-21-37)48(53-43)38-18-22-41(23-19-38)51(39-14-10-8-11-15-39)40-16-12-9-13-17-40/h8-30H,1-7H3.
What are the key properties of 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline?
4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline has a molecular weight of 737.84 g/mol, XLogP of 12.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bis(2,4,6-trimethylphenyl)boranyl-6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline is sourced from PubChem (CID 132511295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).