(3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol

C37H41N3O — CID 122192441

IUPAC(3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol
SMILESC#C[C@H](O)C#CCCCCCCCCCCc1cn(CCCCc2ccc3ccc4cccc5ccc2c3c45)nn1
InChIInChI=1S/C37H41N3O/c1-2-34(41)20-12-10-8-6-4-3-5-7-9-11-19-33-28-40(39-38-33)27-14-13-16-29-21-22-32-24-23-30-17-15-18-31-25-26-35(29)37(32)36(30)31/h1,15,17-18,21-26,28,34,41H,3-11,13-14,16,19,27H2/t34-/m0/s1
InChIKeyTYHPRJAPQIPGMA-UMSFTDKQSA-N
MW543.76 g/mol
LogP8.25
Rot. Bonds15

About (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol

(3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol (PubChem CID 122192441) has the molecular formula C37H41N3O and a molecular weight of 543.76 g/mol. Its IUPAC name is (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol.

Molecular Properties

Compound Name(3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol
PubChem CID122192441
Molecular FormulaC37H41N3O
Molecular Weight543.76 g/mol
Exact Mass543.32
IUPAC Name(3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol
SMILESC#C[C@H](O)C#CCCCCCCCCCCc1cn(CCCCc2ccc3ccc4cccc5ccc2c3c45)nn1
InChIInChI=1S/C37H41N3O/c1-2-34(41)20-12-10-8-6-4-3-5-7-9-11-19-33-28-40(39-38-33)27-14-13-16-29-21-22-32-24-23-30-17-15-18-31-25-26-35(29)37(32)36(30)31/h1,15,17-18,21-26,28,34,41H,3-11,13-14,16,19,27H2/t34-/m0/s1
InChIKeyTYHPRJAPQIPGMA-UMSFTDKQSA-N
XLogP8.25
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol?
The IUPAC name of (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol (CID 122192441) is (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol.
What is the SMILES notation for (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol?
The canonical SMILES for (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol is C#C[C@H](O)C#CCCCCCCCCCCc1cn(CCCCc2ccc3ccc4cccc5ccc2c3c45)nn1.
What is the InChIKey of (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol?
The InChIKey is TYHPRJAPQIPGMA-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H41N3O/c1-2-34(41)20-12-10-8-6-4-3-5-7-9-11-19-33-28-40(39-38-33)27-14-13-16-29-21-22-32-24-23-30-17-15-18-31-25-26-35(29)37(32)36(30)31/h1,15,17-18,21-26,28,34,41H,3-11,13-14,16,19,27H2/t34-/m0/s1.
What are the key properties of (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol?
(3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol has a molecular weight of 543.76 g/mol, XLogP of 8.25, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-15-[1-(4-pyren-1-ylbutyl)triazol-4-yl]pentadeca-1,4-diyn-3-ol is sourced from PubChem (CID 122192441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).