4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole

C122H156N4S6 — CID 91491897

IUPAC4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)c6ccccc6c4-5)s3)c3nsnc23)sc1C.CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(C)c6ccccc6c4-5)s3)c3nsnc23)sc1C
InChIInChI=1S/C65H86N2S3.C57H70N2S3/c1-7-11-15-19-23-27-33-49-45-59(68-48(49)6)55-39-40-56(63-62(55)66-70-67-63)60-46-50(34-28-24-20-16-12-8-2)64(69-60)51-37-38-54-57(44-51)65(41-31-25-21-17-13-9-3,42-32-26-22-18-14-10-4)58-43-47(5)52-35-29-30-36-53(52)61(54)58;1-7-11-15-19-25-41-37-51(60-40(41)6)47-31-32-48(55-54(47)58-62-59-55)52-38-42(26-20-16-12-8-2)56(61-52)43-29-30-46-49(36-43)57(33-23-17-13-9-3,34-24-18-14-10-4)50-35-39(5)44-27-21-22-28-45(44)53(46)50/h29-30,35-40,43-46H,7-28,31-34,41-42H2,1-6H3;21-22,27-32,35-38H,7-20,23-26,33-34H2,1-6H3
InChIKeyCQHRPAHYOISQEX-UHFFFAOYSA-N
MW1871.02 g/mol
LogP41.20
Rot. Bonds54

About 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 91491897) has the molecular formula C122H156N4S6 and a molecular weight of 1871.02 g/mol. Its IUPAC name is 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID91491897
Molecular FormulaC122H156N4S6
Molecular Weight1871.02 g/mol
Exact Mass1869.07
IUPAC Name4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)c6ccccc6c4-5)s3)c3nsnc23)sc1C.CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(C)c6ccccc6c4-5)s3)c3nsnc23)sc1C
InChIInChI=1S/C65H86N2S3.C57H70N2S3/c1-7-11-15-19-23-27-33-49-45-59(68-48(49)6)55-39-40-56(63-62(55)66-70-67-63)60-46-50(34-28-24-20-16-12-8-2)64(69-60)51-37-38-54-57(44-51)65(41-31-25-21-17-13-9-3,42-32-26-22-18-14-10-4)58-43-47(5)52-35-29-30-36-53(52)61(54)58;1-7-11-15-19-25-41-37-51(60-40(41)6)47-31-32-48(55-54(47)58-62-59-55)52-38-42(26-20-16-12-8-2)56(61-52)43-29-30-46-49(36-43)57(33-23-17-13-9-3,34-24-18-14-10-4)50-35-39(5)44-27-21-22-28-45(44)53(46)50/h29-30,35-40,43-46H,7-28,31-34,41-42H2,1-6H3;21-22,27-32,35-38H,7-20,23-26,33-34H2,1-6H3
InChIKeyCQHRPAHYOISQEX-UHFFFAOYSA-N
XLogP41.20
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001871.02
LogP ≤ 541.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 91491897) is 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)c6ccccc6c4-5)s3)c3nsnc23)sc1C.CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(C)c6ccccc6c4-5)s3)c3nsnc23)sc1C.
What is the InChIKey of 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is CQHRPAHYOISQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H86N2S3.C57H70N2S3/c1-7-11-15-19-23-27-33-49-45-59(68-48(49)6)55-39-40-56(63-62(55)66-70-67-63)60-46-50(34-28-24-20-16-12-8-2)64(69-60)51-37-38-54-57(44-51)65(41-31-25-21-17-13-9-3,42-32-26-22-18-14-10-4)58-43-47(5)52-35-29-30-36-53(52)61(54)58;1-7-11-15-19-25-41-37-51(60-40(41)6)47-31-32-48(55-54(47)58-62-59-55)52-38-42(26-20-16-12-8-2)56(61-52)43-29-30-46-49(36-43)57(33-23-17-13-9-3,34-24-18-14-10-4)50-35-39(5)44-27-21-22-28-45(44)53(46)50/h29-30,35-40,43-46H,7-28,31-34,41-42H2,1-6H3;21-22,27-32,35-38H,7-20,23-26,33-34H2,1-6H3.
What are the key properties of 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1871.02 g/mol, XLogP of 41.20, 54 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 91491897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).