1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne

C29H67N13 — CID 177307020

IUPAC1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne
SMILESC1#CNNNNNNNNNNNNNCCCCCCCCCCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C29H67N13/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h30-42H,1-26,28H2
InChIKeyGHVWYGPOUIFOEX-UHFFFAOYSA-N
MW597.95 g/mol
LogP3.75
Rot. Bonds

About 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne

1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne (PubChem CID 177307020) has the molecular formula C29H67N13 and a molecular weight of 597.95 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne
PubChem CID177307020
Molecular FormulaC29H67N13
Molecular Weight597.95 g/mol
Exact Mass597.56
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne
SMILESC1#CNNNNNNNNNNNNNCCCCCCCCCCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C29H67N13/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h30-42H,1-26,28H2
InChIKeyGHVWYGPOUIFOEX-UHFFFAOYSA-N
XLogP3.75
TPSA156.39 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.95
LogP ≤ 53.75
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne (CID 177307020) is 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne is C1#CNNNNNNNNNNNNNCCCCCCCCCCCCCCCCCCCCCCCCCCC1.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne?
The InChIKey is GHVWYGPOUIFOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H67N13/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h30-42H,1-26,28H2.
What are the key properties of 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne?
1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne has a molecular weight of 597.95 g/mol, XLogP of 3.75, 0 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10,11,12,13-tridecazacyclodotetracont-41-yne is sourced from PubChem (CID 177307020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).