4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C50H54F6N2O2S3 — CID 121289283

IUPAC4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1
InChIInChI=1S/C50H54F6N2O2S3/c1-3-5-7-9-31-11-15-33(16-12-31)49(53,54)59-35-19-21-37(41(51)29-35)43-25-27-45(61-43)39-23-24-40(48-47(39)57-63-58-48)46-28-26-44(62-46)38-22-20-36(30-42(38)52)60-50(55,56)34-17-13-32(14-18-34)10-8-6-4-2/h19-34H,3-18H2,1-2H3
InChIKeyPICABSCMMIHVSG-UHFFFAOYSA-N
MW925.18 g/mol
LogP17.48
Rot. Bonds18

About 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 121289283) has the molecular formula C50H54F6N2O2S3 and a molecular weight of 925.18 g/mol. Its IUPAC name is 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID121289283
Molecular FormulaC50H54F6N2O2S3
Molecular Weight925.18 g/mol
Exact Mass924.33
IUPAC Name4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1
InChIInChI=1S/C50H54F6N2O2S3/c1-3-5-7-9-31-11-15-33(16-12-31)49(53,54)59-35-19-21-37(41(51)29-35)43-25-27-45(61-43)39-23-24-40(48-47(39)57-63-58-48)46-28-26-44(62-46)38-22-20-36(30-42(38)52)60-50(55,56)34-17-13-32(14-18-34)10-8-6-4-2/h19-34H,3-18H2,1-2H3
InChIKeyPICABSCMMIHVSG-UHFFFAOYSA-N
XLogP17.48
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.18
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 121289283) is 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)(F)C7CCC(CCCCC)CC7)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1.
What is the InChIKey of 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is PICABSCMMIHVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F6N2O2S3/c1-3-5-7-9-31-11-15-33(16-12-31)49(53,54)59-35-19-21-37(41(51)29-35)43-25-27-45(61-43)39-23-24-40(48-47(39)57-63-58-48)46-28-26-44(62-46)38-22-20-36(30-42(38)52)60-50(55,56)34-17-13-32(14-18-34)10-8-6-4-2/h19-34H,3-18H2,1-2H3.
What are the key properties of 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 925.18 g/mol, XLogP of 17.48, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 121289283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).