(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

C191H241N7O9S3 — CID 157234690

About (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 157234690) has the molecular formula C191H241N7O9S3 and a molecular weight of 2875.27 g/mol. Its IUPAC name is (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
• PubChem CID: 157234690
• Molecular Formula: C191H241N7O9S3
• Molecular Weight: 2875.27 g/mol
• Exact Mass: 2872.78
• IUPAC Name: (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
• SMILES: CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3cc4c(s3)-c3sc(/C=C(/C)C#N)cc3C4(C)C)cc2)c(OCCCCCC)c1.CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)nc3)cc2)c(OCCCCCC)c1.CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)s3)cc2)c(OCCCCCC)c1
• InChI: InChI=1S/C68H84N2O3S2.C62H79N3O3.C61H78N2O3S/c1-10-15-19-22-36-71-53-31-33-55(62(43-53)73-38-24-21-17-12-3)50-27-29-51(30-28-50)64-57(41-49(14-5)25-18-13-4)60-42-52(56-32-26-47(6)40-61(56)72-37-23-20-16-11-2)34-35-70(60)65(64)63-45-59-67(75-63)66-58(68(59,8)9)44-54(74-66)39-48(7)46-69;1-8-13-17-20-36-66-54-31-33-55(60(43-54)68-38-22-19-15-10-3)49-25-27-50(28-26-49)61-57(41-48(12-5)23-16-11-4)58-42-51(56-32-24-46(6)40-59(56)67-37-21-18-14-9-2)34-35-65(58)62(61)52-29-30-53(64-45-52)39-47(7)44-63;1-8-13-17-20-36-64-51-29-32-53(58(43-51)66-38-22-19-15-10-3)48-25-27-49(28-26-48)60-55(41-47(12-5)23-16-11-4)56-42-50(54-31-24-45(6)40-57(54)65-37-21-18-14-9-2)34-35-63(56)61(60)59-33-30-52(67-59)39-46(7)44-62/h26-35,39-40,42-45,49H,10-25,36-38,41H2,1-9H3;24-35,39-40,42-43,45,48H,8-23,36-38,41H2,1-7H3;24-35,39-40,42-43,47H,8-23,36-38,41H2,1-7H3/b48-39-;47-39-;46-39-
• InChIKey: AUMOYJLLVNITBY-DGHKGZAQSA-N
• XLogP: 57.32
• TPSA: 180.56 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 87
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2875.27
LogP ≤ 5	57.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?

The IUPAC name of (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 157234690) is (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3cc4c(s3)-c3sc(/C=C(/C)C#N)cc3C4(C)C)cc2)c(OCCCCCC)c1.CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)nc3)cc2)c(OCCCCCC)c1.CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)s3)cc2)c(OCCCCCC)c1.

What is the InChIKey of (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?

The InChIKey is AUMOYJLLVNITBY-DGHKGZAQSA-N. The full InChI is InChI=1S/C68H84N2O3S2.C62H79N3O3.C61H78N2O3S/c1-10-15-19-22-36-71-53-31-33-55(62(43-53)73-38-24-21-17-12-3)50-27-29-51(30-28-50)64-57(41-49(14-5)25-18-13-4)60-42-52(56-32-26-47(6)40-61(56)72-37-23-20-16-11-2)34-35-70(60)65(64)63-45-59-67(75-63)66-58(68(59,8)9)44-54(74-66)39-48(7)46-69;1-8-13-17-20-36-66-54-31-33-55(60(43-54)68-38-22-19-15-10-3)49-25-27-50(28-26-49)61-57(41-48(12-5)23-16-11-4)58-42-51(56-32-24-46(6)40-59(56)67-37-21-18-14-9-2)34-35-65(58)62(61)52-29-30-53(64-45-52)39-47(7)44-63;1-8-13-17-20-36-64-51-29-32-53(58(43-51)66-38-22-19-15-10-3)48-25-27-49(28-26-48)60-55(41-47(12-5)23-16-11-4)56-42-50(54-31-24-45(6)40-57(54)65-37-21-18-14-9-2)34-35-63(56)61(60)59-33-30-52(67-59)39-46(7)44-62/h26-35,39-40,42-45,49H,10-25,36-38,41H2,1-9H3;24-35,39-40,42-43,45,48H,8-23,36-38,41H2,1-7H3;24-35,39-40,42-43,47H,8-23,36-38,41H2,1-7H3/b48-39-;47-39-;46-39-.

What are the key properties of (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?

(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 2875.27 g/mol, XLogP of 57.32, 87 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 157234690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).