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

C114H140N4S6 — CID 91094302

IUPAC4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)c4nsnc34)ccc2-c2c1cc(C)c1ccccc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(C)c7ccccc7c5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1
InChIInChI=1S/C73H90N2S5.C41H50N2S/c1-7-11-15-19-23-27-33-54-49-66(78-71(54)64-42-37-52(6)76-64)59-40-41-60(70-69(59)74-80-75-70)67-50-55(34-28-24-20-16-12-8-2)72(79-67)65-44-43-63(77-65)53-38-39-58-61(48-53)73(45-31-25-21-17-13-9-3,46-32-26-22-18-14-10-4)62-47-51(5)56-35-29-30-36-57(56)68(58)62;1-5-7-9-11-13-17-25-41(26-18-14-12-10-8-6-2)36-28-31(33-23-21-29(3)39-40(33)43-44-42-39)22-24-35(36)38-34-20-16-15-19-32(34)30(4)27-37(38)41/h29-30,35-44,47-50H,7-28,31-34,45-46H2,1-6H3;15-16,19-24,27-28H,5-14,17-18,25-26H2,1-4H3
InChIKeyPWXAGOHWMABQHS-UHFFFAOYSA-N
MW1758.80 g/mol
LogP38.51
Rot. Bonds48

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

4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole (PubChem CID 91094302) has the molecular formula C114H140N4S6 and a molecular weight of 1758.80 g/mol. Its IUPAC name is 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole
PubChem CID91094302
Molecular FormulaC114H140N4S6
Molecular Weight1758.80 g/mol
Exact Mass1756.94
IUPAC Name4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)c4nsnc34)ccc2-c2c1cc(C)c1ccccc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(C)c7ccccc7c5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1
InChIInChI=1S/C73H90N2S5.C41H50N2S/c1-7-11-15-19-23-27-33-54-49-66(78-71(54)64-42-37-52(6)76-64)59-40-41-60(70-69(59)74-80-75-70)67-50-55(34-28-24-20-16-12-8-2)72(79-67)65-44-43-63(77-65)53-38-39-58-61(48-53)73(45-31-25-21-17-13-9-3,46-32-26-22-18-14-10-4)62-47-51(5)56-35-29-30-36-57(56)68(58)62;1-5-7-9-11-13-17-25-41(26-18-14-12-10-8-6-2)36-28-31(33-23-21-29(3)39-40(33)43-44-42-39)22-24-35(36)38-34-20-16-15-19-32(34)30(4)27-37(38)41/h29-30,35-44,47-50H,7-28,31-34,45-46H2,1-6H3;15-16,19-24,27-28H,5-14,17-18,25-26H2,1-4H3
InChIKeyPWXAGOHWMABQHS-UHFFFAOYSA-N
XLogP38.51
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001758.80
LogP ≤ 538.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole (CID 91094302) is 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)c4nsnc34)ccc2-c2c1cc(C)c1ccccc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(C)c7ccccc7c5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1.
What is the InChIKey of 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole?
The InChIKey is PWXAGOHWMABQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H90N2S5.C41H50N2S/c1-7-11-15-19-23-27-33-54-49-66(78-71(54)64-42-37-52(6)76-64)59-40-41-60(70-69(59)74-80-75-70)67-50-55(34-28-24-20-16-12-8-2)72(79-67)65-44-43-63(77-65)53-38-39-58-61(48-53)73(45-31-25-21-17-13-9-3,46-32-26-22-18-14-10-4)62-47-51(5)56-35-29-30-36-57(56)68(58)62;1-5-7-9-11-13-17-25-41(26-18-14-12-10-8-6-2)36-28-31(33-23-21-29(3)39-40(33)43-44-42-39)22-24-35(36)38-34-20-16-15-19-32(34)30(4)27-37(38)41/h29-30,35-44,47-50H,7-28,31-34,45-46H2,1-6H3;15-16,19-24,27-28H,5-14,17-18,25-26H2,1-4H3.
What are the key properties of 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole?
4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole has a molecular weight of 1758.80 g/mol, XLogP of 38.51, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 91094302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).