4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole

C66H68N2O6S — CID 59984064

IUPAC4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole
SMILESC=CCCCCC1(CCCCC=C)c2cc(-c3ccc(OC)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(COCCOC)(COCCOC)c3cc(-c5ccc(-c6ccc(OC)cc6)c6nsnc56)ccc3-4)cc21
InChIInChI=1S/C66H68N2O6S/c1-7-9-11-13-33-65(34-14-12-10-8-2)59-39-47(45-15-23-51(71-5)24-16-45)19-27-55(59)56-28-20-48(40-60(56)65)49-21-29-57-58-30-22-50(42-62(58)66(61(57)41-49,43-73-37-35-69-3)44-74-38-36-70-4)54-32-31-53(63-64(54)68-75-67-63)46-17-25-52(72-6)26-18-46/h7-8,15-32,39-42H,1-2,9-14,33-38,43-44H2,3-6H3
InChIKeyDZIHZAIPARDMIY-UHFFFAOYSA-N
MW1017.34 g/mol
LogP15.73
Rot. Bonds26

About 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole

4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole (PubChem CID 59984064) has the molecular formula C66H68N2O6S and a molecular weight of 1017.34 g/mol. Its IUPAC name is 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole
PubChem CID59984064
Molecular FormulaC66H68N2O6S
Molecular Weight1017.34 g/mol
Exact Mass1016.48
IUPAC Name4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole
SMILESC=CCCCCC1(CCCCC=C)c2cc(-c3ccc(OC)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(COCCOC)(COCCOC)c3cc(-c5ccc(-c6ccc(OC)cc6)c6nsnc56)ccc3-4)cc21
InChIInChI=1S/C66H68N2O6S/c1-7-9-11-13-33-65(34-14-12-10-8-2)59-39-47(45-15-23-51(71-5)24-16-45)19-27-55(59)56-28-20-48(40-60(56)65)49-21-29-57-58-30-22-50(42-62(58)66(61(57)41-49,43-73-37-35-69-3)44-74-38-36-70-4)54-32-31-53(63-64(54)68-75-67-63)46-17-25-52(72-6)26-18-46/h7-8,15-32,39-42H,1-2,9-14,33-38,43-44H2,3-6H3
InChIKeyDZIHZAIPARDMIY-UHFFFAOYSA-N
XLogP15.73
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.34
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole (CID 59984064) is 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole is C=CCCCCC1(CCCCC=C)c2cc(-c3ccc(OC)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(COCCOC)(COCCOC)c3cc(-c5ccc(-c6ccc(OC)cc6)c6nsnc56)ccc3-4)cc21.
What is the InChIKey of 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole?
The InChIKey is DZIHZAIPARDMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68N2O6S/c1-7-9-11-13-33-65(34-14-12-10-8-2)59-39-47(45-15-23-51(71-5)24-16-45)19-27-55(59)56-28-20-48(40-60(56)65)49-21-29-57-58-30-22-50(42-62(58)66(61(57)41-49,43-73-37-35-69-3)44-74-38-36-70-4)54-32-31-53(63-64(54)68-75-67-63)46-17-25-52(72-6)26-18-46/h7-8,15-32,39-42H,1-2,9-14,33-38,43-44H2,3-6H3.
What are the key properties of 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole?
4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole has a molecular weight of 1017.34 g/mol, XLogP of 15.73, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 59984064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).