2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole

C67H89NS3 — CID 118345656

IUPAC2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole
SMILESCCCCCCCCc1cc(-c2cc(-c3nc4ccccc4s3)cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc(C)s5)s4)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C67H89NS3/c1-7-11-15-19-23-27-33-52-47-59(53(43-50(52)5)34-28-24-20-16-12-8-2)56-44-57(46-58(45-56)67-68-62-37-31-32-38-64(62)71-67)60-48-55(36-30-26-22-18-14-10-4)61(49-54(60)35-29-25-21-17-13-9-3)63-41-42-66(70-63)65-40-39-51(6)69-65/h31-32,37-49H,7-30,33-36H2,1-6H3
InChIKeyJEIPEHQJSBOIED-UHFFFAOYSA-N
MW1004.66 g/mol
LogP22.98
Rot. Bonds33

About 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole

2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole (PubChem CID 118345656) has the molecular formula C67H89NS3 and a molecular weight of 1004.66 g/mol. Its IUPAC name is 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole
PubChem CID118345656
Molecular FormulaC67H89NS3
Molecular Weight1004.66 g/mol
Exact Mass1003.62
IUPAC Name2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole
SMILESCCCCCCCCc1cc(-c2cc(-c3nc4ccccc4s3)cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc(C)s5)s4)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C67H89NS3/c1-7-11-15-19-23-27-33-52-47-59(53(43-50(52)5)34-28-24-20-16-12-8-2)56-44-57(46-58(45-56)67-68-62-37-31-32-38-64(62)71-67)60-48-55(36-30-26-22-18-14-10-4)61(49-54(60)35-29-25-21-17-13-9-3)63-41-42-66(70-63)65-40-39-51(6)69-65/h31-32,37-49H,7-30,33-36H2,1-6H3
InChIKeyJEIPEHQJSBOIED-UHFFFAOYSA-N
XLogP22.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.66
LogP ≤ 522.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene
CID 118345857
2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene
CID 123604010
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
2-(2,5-dihexyl-4-methylphenyl)-6-methylnaphthalene;methane
CID 157345850
2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene
CID 58776480
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole (CID 118345656) is 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole is CCCCCCCCc1cc(-c2cc(-c3nc4ccccc4s3)cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc(C)s5)s4)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole?
The InChIKey is JEIPEHQJSBOIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H89NS3/c1-7-11-15-19-23-27-33-52-47-59(53(43-50(52)5)34-28-24-20-16-12-8-2)56-44-57(46-58(45-56)67-68-62-37-31-32-38-64(62)71-67)60-48-55(36-30-26-22-18-14-10-4)61(49-54(60)35-29-25-21-17-13-9-3)63-41-42-66(70-63)65-40-39-51(6)69-65/h31-32,37-49H,7-30,33-36H2,1-6H3.
What are the key properties of 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole?
2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole has a molecular weight of 1004.66 g/mol, XLogP of 22.98, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 118345656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).