1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde

C55H72O13 — CID 10629675

IUPAC1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde
SMILESCCCCOCCOc1cc2c(OCOC)ccc(OCCOCCCC)c2c2c1ccc1ccc3c(OCCOCCCC)cc4c(OCOC)c(C=O)cc(OCCOCCCC)c4c3c12
InChIInChI=1S/C55H72O13/c1-7-11-21-59-25-29-63-46-20-19-45(67-37-57-5)43-34-47(64-30-26-60-22-12-8-2)41-17-15-39-16-18-42-48(65-31-27-61-23-13-9-3)35-44-52(54(42)50(39)53(41)51(43)46)49(66-32-28-62-24-14-10-4)33-40(36-56)55(44)68-38-58-6/h15-20,33-36H,7-14,21-32,37-38H2,1-6H3
InChIKeySCTVPKMWVRBDMH-UHFFFAOYSA-N
MW941.17 g/mol
LogP12.01
Rot. Bonds35

About 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde

1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde (PubChem CID 10629675) has the molecular formula C55H72O13 and a molecular weight of 941.17 g/mol. Its IUPAC name is 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde.

Molecular Properties

Compound Name1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde
PubChem CID10629675
Molecular FormulaC55H72O13
Molecular Weight941.17 g/mol
Exact Mass940.50
IUPAC Name1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde
SMILESCCCCOCCOc1cc2c(OCOC)ccc(OCCOCCCC)c2c2c1ccc1ccc3c(OCCOCCCC)cc4c(OCOC)c(C=O)cc(OCCOCCCC)c4c3c12
InChIInChI=1S/C55H72O13/c1-7-11-21-59-25-29-63-46-20-19-45(67-37-57-5)43-34-47(64-30-26-60-22-12-8-2)41-17-15-39-16-18-42-48(65-31-27-61-23-13-9-3)35-44-52(54(42)50(39)53(41)51(43)46)49(66-32-28-62-24-14-10-4)33-40(36-56)55(44)68-38-58-6/h15-20,33-36H,7-14,21-32,37-38H2,1-6H3
InChIKeySCTVPKMWVRBDMH-UHFFFAOYSA-N
XLogP12.01
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.17
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde?
The IUPAC name of 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde (CID 10629675) is 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde.
What is the SMILES notation for 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde?
The canonical SMILES for 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde is CCCCOCCOc1cc2c(OCOC)ccc(OCCOCCCC)c2c2c1ccc1ccc3c(OCCOCCCC)cc4c(OCOC)c(C=O)cc(OCCOCCCC)c4c3c12.
What is the InChIKey of 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde?
The InChIKey is SCTVPKMWVRBDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H72O13/c1-7-11-21-59-25-29-63-46-20-19-45(67-37-57-5)43-34-47(64-30-26-60-22-12-8-2)41-17-15-39-16-18-42-48(65-31-27-61-23-13-9-3)35-44-52(54(42)50(39)53(41)51(43)46)49(66-32-28-62-24-14-10-4)33-40(36-56)55(44)68-38-58-6/h15-20,33-36H,7-14,21-32,37-38H2,1-6H3.
What are the key properties of 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde?
1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde has a molecular weight of 941.17 g/mol, XLogP of 12.01, 35 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,11,16-tetrakis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)hexahelicene-3-carbaldehyde is sourced from PubChem (CID 10629675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).