4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C67H76N2S5 — CID 59318762

IUPAC4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5ccc6c(c5)C5(CCCCCCCCCCCCCC5)c5cc(C)c7ccccc7c5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1
InChIInChI=1S/C67H76N2S5/c1-5-7-9-21-27-48-43-60(72-65(48)58-36-31-46(4)70-58)53-34-35-54(64-63(53)68-74-69-64)61-44-49(28-22-10-8-6-2)66(73-61)59-38-37-57(71-59)47-32-33-52-55(42-47)67(56-41-45(3)50-29-23-24-30-51(50)62(52)56)39-25-19-17-15-13-11-12-14-16-18-20-26-40-67/h23-24,29-38,41-44H,5-22,25-28,39-40H2,1-4H3
InChIKeyMWLUUNQJCYVEHL-UHFFFAOYSA-N
MW1069.69 g/mol
LogP23.03
Rot. Bonds15

About 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 59318762) has the molecular formula C67H76N2S5 and a molecular weight of 1069.69 g/mol. Its IUPAC name is 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID59318762
Molecular FormulaC67H76N2S5
Molecular Weight1069.69 g/mol
Exact Mass1068.46
IUPAC Name4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5ccc6c(c5)C5(CCCCCCCCCCCCCC5)c5cc(C)c7ccccc7c5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1
InChIInChI=1S/C67H76N2S5/c1-5-7-9-21-27-48-43-60(72-65(48)58-36-31-46(4)70-58)53-34-35-54(64-63(53)68-74-69-64)61-44-49(28-22-10-8-6-2)66(73-61)59-38-37-57(71-59)47-32-33-52-55(42-47)67(56-41-45(3)50-29-23-24-30-51(50)62(52)56)39-25-19-17-15-13-11-12-14-16-18-20-26-40-67/h23-24,29-38,41-44H,5-22,25-28,39-40H2,1-4H3
InChIKeyMWLUUNQJCYVEHL-UHFFFAOYSA-N
XLogP23.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.69
LogP ≤ 523.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 59318762) is 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5ccc6c(c5)C5(CCCCCCCCCCCCCC5)c5cc(C)c7ccccc7c5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1.
What is the InChIKey of 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is MWLUUNQJCYVEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76N2S5/c1-5-7-9-21-27-48-43-60(72-65(48)58-36-31-46(4)70-58)53-34-35-54(64-63(53)68-74-69-64)61-44-49(28-22-10-8-6-2)66(73-61)59-38-37-57(71-59)47-32-33-52-55(42-47)67(56-41-45(3)50-29-23-24-30-51(50)62(52)56)39-25-19-17-15-13-11-12-14-16-18-20-26-40-67/h23-24,29-38,41-44H,5-22,25-28,39-40H2,1-4H3.
What are the key properties of 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1069.69 g/mol, XLogP of 23.03, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59318762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).