5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde

C36H56N2O2 — CID 57051591

IUPAC5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCc1c(C#Cc2[nH]c(C=O)c(CCCCCC)c2CCCCCC)[nH]c(C=O)c1CCCCCC
InChIInChI=1S/C36H56N2O2/c1-5-9-13-17-21-29-31(23-19-15-11-7-3)35(27-39)37-33(29)25-26-34-30(22-18-14-10-6-2)32(36(28-40)38-34)24-20-16-12-8-4/h27-28,37-38H,5-24H2,1-4H3
InChIKeyQBXDZCHJJCYGQP-UHFFFAOYSA-N
MW548.86 g/mol
LogP9.86
Rot. Bonds22

About 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde

5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde (PubChem CID 57051591) has the molecular formula C36H56N2O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde
PubChem CID57051591
Molecular FormulaC36H56N2O2
Molecular Weight548.86 g/mol
Exact Mass548.43
IUPAC Name5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCc1c(C#Cc2[nH]c(C=O)c(CCCCCC)c2CCCCCC)[nH]c(C=O)c1CCCCCC
InChIInChI=1S/C36H56N2O2/c1-5-9-13-17-21-29-31(23-19-15-11-7-3)35(27-39)37-33(29)25-26-34-30(22-18-14-10-6-2)32(36(28-40)38-34)24-20-16-12-8-4/h27-28,37-38H,5-24H2,1-4H3
InChIKeyQBXDZCHJJCYGQP-UHFFFAOYSA-N
XLogP9.86
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 14159660
3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid
CID 87990731
3-butyl-4-oxo-1H-quinoline-2-carbaldehyde
CID 174731856
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
3-docosyl-1H-pyrrole-2-carbaldehyde
CID 163030493
3-icosyl-1H-pyrrole-2-carbaldehyde
CID 162936507
3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde
CID 45116114
2-decyl-3-hydroxybenzaldehyde
CID 141168439
2,3-dioctylbenzaldehyde
CID 175319778
3-heptyloxirene-2-carbaldehyde
CID 87090104
6-chloro-5-hexyl-1H-pyrimidine-2,4-dione
CID 23648511

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde (CID 57051591) is 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde is CCCCCCc1c(C#Cc2[nH]c(C=O)c(CCCCCC)c2CCCCCC)[nH]c(C=O)c1CCCCCC.
What is the InChIKey of 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is QBXDZCHJJCYGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O2/c1-5-9-13-17-21-29-31(23-19-15-11-7-3)35(27-39)37-33(29)25-26-34-30(22-18-14-10-6-2)32(36(28-40)38-34)24-20-16-12-8-4/h27-28,37-38H,5-24H2,1-4H3.
What are the key properties of 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde?
5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 548.86 g/mol, XLogP of 9.86, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 57051591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).