2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen

C172H238N4O13S2 — CID 157397544

About 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen

2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen (PubChem CID 157397544) has the molecular formula C172H238N4O13S2 and a molecular weight of 2633.94 g/mol. Its IUPAC name is 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen
• PubChem CID: 157397544
• Molecular Formula: C172H238N4O13S2
• Molecular Weight: 2633.94 g/mol
• Exact Mass: 2631.75
• IUPAC Name: 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen
• SMILES: C.C.C#CC#CC#COc1cc(C)ccc1-c1ccn2c(-c3ccc(C=O)s3)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1.C#CC#CC#COc1cc(C)ccc1-c1ccn2c(C=O)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1.[C-]#[N+]/C(=C\c1ccc(-c2c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c3cc(-c4ccc(C)cc4OC#CC#CC#C)ccn23)s1)C(=O)O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C60H62N2O5S.C57H61NO4S.C53H59NO4.2CH4.24H2/c1-8-13-17-20-36-65-48-29-32-50(55(41-48)67-38-22-19-15-10-3)45-25-27-46(28-26-45)58-57(44(12-5)23-16-11-4)53-40-47(51-31-24-43(6)39-54(51)66-37-21-18-14-9-2)34-35-62(53)59(58)56-33-30-49(68-56)42-52(61-7)60(63)64;1-7-12-16-19-35-60-47-28-31-49(53(40-47)62-37-21-18-14-9-3)44-24-26-45(27-25-44)56-55(43(11-5)22-15-10-4)51-39-46(33-34-58(51)57(56)54-32-29-48(41-59)63-54)50-30-23-42(6)38-52(50)61-36-20-17-13-8-2;1-7-12-16-19-33-56-45-28-30-46(51(38-45)58-35-21-18-14-9-3)42-24-26-43(27-25-42)53-49(39-55)54-32-31-44(37-48(54)52(53)41(11-5)22-15-10-4)47-29-23-40(6)36-50(47)57-34-20-17-13-8-2;;;;;;;;;;;;;;;;;;;;;;;;;;/h2,24-35,39-42,44H,8,10-13,15-17,19-20,22-23,36,38H2,1,3-6H3,(H,63,64);2,23-34,38-41,43H,7,9-12,14-16,18-19,21-22,35,37H2,1,3-6H3;2,23-32,36-39,41H,7,9-12,14-16,18-19,21-22,33,35H2,1,3-6H3;2*1H4;24*1H/b52-42-
• InChIKey: BMTFYAXAFWJSQO-ZCNKRJQDSA-N
• XLogP: 52.08
• TPSA: 172.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 69
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2633.94
LogP ≤ 5	52.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen?

The IUPAC name of 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen (CID 157397544) is 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen.

What is the SMILES notation for 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen?

The canonical SMILES for 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen is C.C.C#CC#CC#COc1cc(C)ccc1-c1ccn2c(-c3ccc(C=O)s3)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1.C#CC#CC#COc1cc(C)ccc1-c1ccn2c(C=O)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1.[C-]#[N+]/C(=C\c1ccc(-c2c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c3cc(-c4ccc(C)cc4OC#CC#CC#C)ccn23)s1)C(=O)O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen?

The InChIKey is BMTFYAXAFWJSQO-ZCNKRJQDSA-N. The full InChI is InChI=1S/C60H62N2O5S.C57H61NO4S.C53H59NO4.2CH4.24H2/c1-8-13-17-20-36-65-48-29-32-50(55(41-48)67-38-22-19-15-10-3)45-25-27-46(28-26-45)58-57(44(12-5)23-16-11-4)53-40-47(51-31-24-43(6)39-54(51)66-37-21-18-14-9-2)34-35-62(53)59(58)56-33-30-49(68-56)42-52(61-7)60(63)64;1-7-12-16-19-35-60-47-28-31-49(53(40-47)62-37-21-18-14-9-3)44-24-26-45(27-25-44)56-55(43(11-5)22-15-10-4)51-39-46(33-34-58(51)57(56)54-32-29-48(41-59)63-54)50-30-23-42(6)38-52(50)61-36-20-17-13-8-2;1-7-12-16-19-33-56-45-28-30-46(51(38-45)58-35-21-18-14-9-3)42-24-26-43(27-25-42)53-49(39-55)54-32-31-44(37-48(54)52(53)41(11-5)22-15-10-4)47-29-23-40(6)36-50(47)57-34-20-17-13-8-2;;;;;;;;;;;;;;;;;;;;;;;;;;/h2,24-35,39-42,44H,8,10-13,15-17,19-20,22-23,36,38H2,1,3-6H3,(H,63,64);2,23-34,38-41,43H,7,9-12,14-16,18-19,21-22,35,37H2,1,3-6H3;2,23-32,36-39,41H,7,9-12,14-16,18-19,21-22,33,35H2,1,3-6H3;2*1H4;24*1H/b52-42-;;;;;;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen?

2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen has a molecular weight of 2633.94 g/mol, XLogP of 52.08, 69 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizine-3-carbaldehyde;5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;methane;molecular hydrogen is sourced from PubChem (CID 157397544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).