4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole

C38H30F4N2O2S3 — CID 139386612

IUPAC4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C38H30F4N2O2S3/c1-3-21-37(39,40)45-25-13-9-23(10-14-25)29-17-19-31(47-29)33-27-7-5-6-8-28(27)34(36-35(33)43-49-44-36)32-20-18-30(48-32)24-11-15-26(16-12-24)46-38(41,42)22-4-2/h5-20H,3-4,21-22H2,1-2H3
InChIKeyMPNXMSVEKAHKQC-UHFFFAOYSA-N
MW718.86 g/mol
LogP13.18
Rot. Bonds12

About 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole

4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole (PubChem CID 139386612) has the molecular formula C38H30F4N2O2S3 and a molecular weight of 718.86 g/mol. Its IUPAC name is 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole
PubChem CID139386612
Molecular FormulaC38H30F4N2O2S3
Molecular Weight718.86 g/mol
Exact Mass718.14
IUPAC Name4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C38H30F4N2O2S3/c1-3-21-37(39,40)45-25-13-9-23(10-14-25)29-17-19-31(47-29)33-27-7-5-6-8-28(27)34(36-35(33)43-49-44-36)32-20-18-30(48-32)24-11-15-26(16-12-24)46-38(41,42)22-4-2/h5-20H,3-4,21-22H2,1-2H3
InChIKeyMPNXMSVEKAHKQC-UHFFFAOYSA-N
XLogP13.18
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole 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 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole?
The IUPAC name of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole (CID 139386612) is 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole.
What is the SMILES notation for 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole?
The canonical SMILES for 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole is CCCC(F)(F)Oc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nsnc34)s2)cc1.
What is the InChIKey of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole?
The InChIKey is MPNXMSVEKAHKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F4N2O2S3/c1-3-21-37(39,40)45-25-13-9-23(10-14-25)29-17-19-31(47-29)33-27-7-5-6-8-28(27)34(36-35(33)43-49-44-36)32-20-18-30(48-32)24-11-15-26(16-12-24)46-38(41,42)22-4-2/h5-20H,3-4,21-22H2,1-2H3.
What are the key properties of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole?
4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole has a molecular weight of 718.86 g/mol, XLogP of 13.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole is sourced from PubChem (CID 139386612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).