7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C62H86N2OS3 — CID 88942756

IUPAC7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(C(C)(CC)CC)s3)c3nsnc23)sc1-c1ccc2c(c1)C(CCCCCC)(CCCCCC)Oc1cc(C(C)(C)CC)ccc1-2
InChIInChI=1S/C62H86N2OS3/c1-11-18-22-26-30-44-41-54(50-36-37-51(57-56(50)63-68-64-57)55-42-46(31-27-23-19-12-2)59(67-55)61(10,16-6)17-7)66-58(44)45-32-34-48-49-35-33-47(60(8,9)15-5)43-53(49)65-62(52(48)40-45,38-28-24-20-13-3)39-29-25-21-14-4/h32-37,40-43H,11-31,38-39H2,1-10H3
InChIKeyNVNIHOSEVDVYOI-UHFFFAOYSA-N
MW971.58 g/mol
LogP21.02
Rot. Bonds28

About 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 88942756) has the molecular formula C62H86N2OS3 and a molecular weight of 971.58 g/mol. Its IUPAC name is 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID88942756
Molecular FormulaC62H86N2OS3
Molecular Weight971.58 g/mol
Exact Mass970.59
IUPAC Name7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(C(C)(CC)CC)s3)c3nsnc23)sc1-c1ccc2c(c1)C(CCCCCC)(CCCCCC)Oc1cc(C(C)(C)CC)ccc1-2
InChIInChI=1S/C62H86N2OS3/c1-11-18-22-26-30-44-41-54(50-36-37-51(57-56(50)63-68-64-57)55-42-46(31-27-23-19-12-2)59(67-55)61(10,16-6)17-7)66-58(44)45-32-34-48-49-35-33-47(60(8,9)15-5)43-53(49)65-62(52(48)40-45,38-28-24-20-13-3)39-29-25-21-14-4/h32-37,40-43H,11-31,38-39H2,1-10H3
InChIKeyNVNIHOSEVDVYOI-UHFFFAOYSA-N
XLogP21.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.58
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-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-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 91516112
4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 158507655
4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-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-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 160825173
8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene
CID 70822957
5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene
CID 70911637
7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole
CID 90084929
1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91187197
4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(4-methyl-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole
CID 88855352
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 88942756) is 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(C(C)(CC)CC)s3)c3nsnc23)sc1-c1ccc2c(c1)C(CCCCCC)(CCCCCC)Oc1cc(C(C)(C)CC)ccc1-2.
What is the InChIKey of 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is NVNIHOSEVDVYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H86N2OS3/c1-11-18-22-26-30-44-41-54(50-36-37-51(57-56(50)63-68-64-57)55-42-46(31-27-23-19-12-2)59(67-55)61(10,16-6)17-7)66-58(44)45-32-34-48-49-35-33-47(60(8,9)15-5)43-53(49)65-62(52(48)40-45,38-28-24-20-13-3)39-29-25-21-14-4/h32-37,40-43H,11-31,38-39H2,1-10H3.
What are the key properties of 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 971.58 g/mol, XLogP of 21.02, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 88942756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).