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

C57H61NO4S — CID 130310538

IUPAC5-[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
SMILESC#CC#CC#COc1cc(C)ccc1-c1ccn2c(-c3ccc(C=O)s3)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1
InChIInChI=1S/C57H61NO4S/c1-7-12-16-19-35-60-47-28-31-49(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/h2,23-34,38-41,43H,7,9-12,14-16,18-19,21-22,35,37H2,1,3-6H3
InChIKeyDAHZGUAGOGNQBV-UHFFFAOYSA-N
MW856.18 g/mol
LogP15.37
Rot. Bonds23

About 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

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 (PubChem CID 130310538) has the molecular formula C57H61NO4S and a molecular weight of 856.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID130310538
Molecular FormulaC57H61NO4S
Molecular Weight856.18 g/mol
Exact Mass855.43
IUPAC Name5-[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
SMILESC#CC#CC#COc1cc(C)ccc1-c1ccn2c(-c3ccc(C=O)s3)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1
InChIInChI=1S/C57H61NO4S/c1-7-12-16-19-35-60-47-28-31-49(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/h2,23-34,38-41,43H,7,9-12,14-16,18-19,21-22,35,37H2,1,3-6H3
InChIKeyDAHZGUAGOGNQBV-UHFFFAOYSA-N
XLogP15.37
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.18
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 130310538) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC#CC#COc1cc(C)ccc1-c1ccn2c(-c3ccc(C=O)s3)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1.
What is the InChIKey of 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?
The InChIKey is DAHZGUAGOGNQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61NO4S/c1-7-12-16-19-35-60-47-28-31-49(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/h2,23-34,38-41,43H,7,9-12,14-16,18-19,21-22,35,37H2,1,3-6H3.
What are the key properties of 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?
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 has a molecular weight of 856.18 g/mol, XLogP of 15.37, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130310538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).