6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene

C34H66N10 — CID 70697171

IUPAC6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene
SMILESCCCCCCCCN1CCNCc2cc([nH]n2)CNCCN(CCCCCCCC)CCNCc2cc(n[nH]2)CNCC1
InChIInChI=1S/C34H66N10/c1-3-5-7-9-11-13-19-43-21-15-35-27-31-25-33(41-39-31)29-37-17-23-44(20-14-12-10-8-6-4-2)24-18-38-30-34-26-32(40-42-34)28-36-16-22-43/h25-26,35-38H,3-24,27-30H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyQYZIRYJVBKAYJE-UHFFFAOYSA-N
MW614.97 g/mol
LogP4.53
Rot. Bonds14

About 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene

6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene (PubChem CID 70697171) has the molecular formula C34H66N10 and a molecular weight of 614.97 g/mol. Its IUPAC name is 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene.

Molecular Properties

Compound Name6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene
PubChem CID70697171
Molecular FormulaC34H66N10
Molecular Weight614.97 g/mol
Exact Mass614.55
IUPAC Name6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene
SMILESCCCCCCCCN1CCNCc2cc([nH]n2)CNCCN(CCCCCCCC)CCNCc2cc(n[nH]2)CNCC1
InChIInChI=1S/C34H66N10/c1-3-5-7-9-11-13-19-43-21-15-35-27-31-25-33(41-39-31)29-37-17-23-44(20-14-12-10-8-6-4-2)24-18-38-30-34-26-32(40-42-34)28-36-16-22-43/h25-26,35-38H,3-24,27-30H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyQYZIRYJVBKAYJE-UHFFFAOYSA-N
XLogP4.53
TPSA111.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 54.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene?
The IUPAC name of 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene (CID 70697171) is 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene.
What is the SMILES notation for 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene?
The canonical SMILES for 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene is CCCCCCCCN1CCNCc2cc([nH]n2)CNCCN(CCCCCCCC)CCNCc2cc(n[nH]2)CNCC1.
What is the InChIKey of 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene?
The InChIKey is QYZIRYJVBKAYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N10/c1-3-5-7-9-11-13-19-43-21-15-35-27-31-25-33(41-39-31)29-37-17-23-44(20-14-12-10-8-6-4-2)24-18-38-30-34-26-32(40-42-34)28-36-16-22-43/h25-26,35-38H,3-24,27-30H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene?
6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene has a molecular weight of 614.97 g/mol, XLogP of 4.53, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene is sourced from PubChem (CID 70697171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).