(Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile

C68H74N4O2S2 — CID 130310513

IUPAC(Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(-c4ccc(-c5ccc(/C=C(/C)C#N)cc5)c5nsnc45)s3)cc2)c(C)c1
InChIInChI=1S/C68H74N4O2S2/c1-8-12-15-17-38-73-55-29-31-56(48(7)42-55)51-25-27-53(28-26-51)65-60(43-49(11-4)19-14-10-3)61-44-54(57-30-20-46(5)41-62(57)74-39-18-16-13-9-2)36-37-72(61)68(65)64-35-34-63(75-64)59-33-32-58(66-67(59)71-76-70-66)52-23-21-50(22-24-52)40-47(6)45-69/h20-37,40-42,44,49H,8-19,38-39,43H2,1-7H3/b47-40-
InChIKeyVLBNAEQBWFUNSH-FFSDBIEMSA-N
MW1043.50 g/mol
LogP20.23
Rot. Bonds25

About (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile

(Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile (PubChem CID 130310513) has the molecular formula C68H74N4O2S2 and a molecular weight of 1043.50 g/mol. Its IUPAC name is (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile
PubChem CID130310513
Molecular FormulaC68H74N4O2S2
Molecular Weight1043.50 g/mol
Exact Mass1042.53
IUPAC Name(Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(-c4ccc(-c5ccc(/C=C(/C)C#N)cc5)c5nsnc45)s3)cc2)c(C)c1
InChIInChI=1S/C68H74N4O2S2/c1-8-12-15-17-38-73-55-29-31-56(48(7)42-55)51-25-27-53(28-26-51)65-60(43-49(11-4)19-14-10-3)61-44-54(57-30-20-46(5)41-62(57)74-39-18-16-13-9-2)36-37-72(61)68(65)64-35-34-63(75-64)59-33-32-58(66-67(59)71-76-70-66)52-23-21-50(22-24-52)40-47(6)45-69/h20-37,40-42,44,49H,8-19,38-39,43H2,1-7H3/b47-40-
InChIKeyVLBNAEQBWFUNSH-FFSDBIEMSA-N
XLogP20.23
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.50
LogP ≤ 520.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile (CID 130310513) is (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(-c4ccc(-c5ccc(/C=C(/C)C#N)cc5)c5nsnc45)s3)cc2)c(C)c1.
What is the InChIKey of (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile?
The InChIKey is VLBNAEQBWFUNSH-FFSDBIEMSA-N. The full InChI is InChI=1S/C68H74N4O2S2/c1-8-12-15-17-38-73-55-29-31-56(48(7)42-55)51-25-27-53(28-26-51)65-60(43-49(11-4)19-14-10-3)61-44-54(57-30-20-46(5)41-62(57)74-39-18-16-13-9-2)36-37-72(61)68(65)64-35-34-63(75-64)59-33-32-58(66-67(59)71-76-70-66)52-23-21-50(22-24-52)40-47(6)45-69/h20-37,40-42,44,49H,8-19,38-39,43H2,1-7H3/b47-40-.
What are the key properties of (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile?
(Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile has a molecular weight of 1043.50 g/mol, XLogP of 20.23, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).