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

C106H136N4O2S6 — CID 91516112

IUPAC4-[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
SMILESCCCCCCCCC1(CCCCCCCC)Oc2cc(C)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)Oc5cc(C)ccc5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1
InChIInChI=1S/C69H88N2OS5.C37H48N2OS/c1-7-11-15-19-23-27-31-52-47-63(75-67(52)61-40-34-50(6)73-61)56-38-39-57(66-65(56)70-77-71-66)64-48-53(32-28-24-20-16-12-8-2)68(76-64)62-42-41-60(74-62)51-35-37-54-55-36-33-49(5)45-59(55)72-69(58(54)46-51,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4;1-5-7-9-11-13-15-23-37(24-16-14-12-10-8-6-2)33-26-29(30-21-18-28(4)35-36(30)39-41-38-35)19-22-31(33)32-20-17-27(3)25-34(32)40-37/h33-42,45-48H,7-32,43-44H2,1-6H3;17-22,25-26H,5-16,23-24H2,1-4H3
InChIKeyJPXCVJJOQPWRCU-UHFFFAOYSA-N
MW1690.68 g/mol
LogP36.18
Rot. Bonds48

About 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

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 (PubChem CID 91516112) has the molecular formula C106H136N4O2S6 and a molecular weight of 1690.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID91516112
Molecular FormulaC106H136N4O2S6
Molecular Weight1690.68 g/mol
Exact Mass1688.90
IUPAC Name4-[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
SMILESCCCCCCCCC1(CCCCCCCC)Oc2cc(C)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)Oc5cc(C)ccc5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1
InChIInChI=1S/C69H88N2OS5.C37H48N2OS/c1-7-11-15-19-23-27-31-52-47-63(75-67(52)61-40-34-50(6)73-61)56-38-39-57(66-65(56)70-77-71-66)64-48-53(32-28-24-20-16-12-8-2)68(76-64)62-42-41-60(74-62)51-35-37-54-55-36-33-49(5)45-59(55)72-69(58(54)46-51,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4;1-5-7-9-11-13-15-23-37(24-16-14-12-10-8-6-2)33-26-29(30-21-18-28(4)35-36(30)39-41-38-35)19-22-31(33)32-20-17-27(3)25-34(32)40-37/h33-42,45-48H,7-32,43-44H2,1-6H3;17-22,25-26H,5-16,23-24H2,1-4H3
InChIKeyJPXCVJJOQPWRCU-UHFFFAOYSA-N
XLogP36.18
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.68
LogP ≤ 536.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 58121563
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
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-(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
2-(7,7-dihexyl-5-methylbenzo[g]fluoren-9-yl)-5-(5-methylthiophen-2-yl)thiophene;2-(9,9-dihexyl-7-methylfluoren-2-yl)-5-(5-methylthiophen-2-yl)thiophene;3-hexyl-2-(4-hexyl-5-methylthiophen-2-yl)-5-(7-methyl-9,9-diphenylfluoren-2-yl)thiophene;6-hexyl-3-methyl-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-6-pentylbenzo[c]chromene;2-methyl-5-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 160815399
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline;4,7-bis(5-methylfuran-2-yl)-2,1,3-benzothiadiazole;5,8-bis(5-methylfuran-2-yl)-2,3-diphenylquinoxaline;4,7-bis(4-methylphenyl)-2,1,3-benzothiadiazole;5,8-bis(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;5,7-bis(5-methylthiophen-2-yl)-2,3-diphenylthieno[3,4-b]pyrazine;5,8-dimethyl-2,3-diphenylquinoxaline;methane;7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 162154011
5-[5-[7-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-3,6-dioctylthieno[3,2-b]thiophen-5-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,3-dioctylthieno[3,4-b]pyrazine
CID 89349033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1(CCCCCCCC)Oc2cc(C)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)Oc5cc(C)ccc5-6)s4)s3)c3nsnc23)sc1-c1ccc(C)s1.
What is the InChIKey of 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?
The InChIKey is JPXCVJJOQPWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H88N2OS5.C37H48N2OS/c1-7-11-15-19-23-27-31-52-47-63(75-67(52)61-40-34-50(6)73-61)56-38-39-57(66-65(56)70-77-71-66)64-48-53(32-28-24-20-16-12-8-2)68(76-64)62-42-41-60(74-62)51-35-37-54-55-36-33-49(5)45-59(55)72-69(58(54)46-51,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4;1-5-7-9-11-13-15-23-37(24-16-14-12-10-8-6-2)33-26-29(30-21-18-28(4)35-36(30)39-41-38-35)19-22-31(33)32-20-17-27(3)25-34(32)40-37/h33-42,45-48H,7-32,43-44H2,1-6H3;17-22,25-26H,5-16,23-24H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1690.68 g/mol, XLogP of 36.18, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91516112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).