2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene

C34H29NO3 — CID 134587867

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene
SMILESC(#Cc1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1)c1ccccc1.NC(CO)(CO)CO
InChIInChI=1S/C30H18.C4H11NO3/c1-4-10-25(11-5-1)16-19-28-22-29(20-17-26-12-6-2-7-13-26)24-30(23-28)21-18-27-14-8-3-9-15-27;5-4(1-6,2-7)3-8/h1-15,22-24H;6-8H,1-3,5H2
InChIKeyOVUVETHXMRVAHX-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.55
Rot. Bonds3

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene

2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene (PubChem CID 134587867) has the molecular formula C34H29NO3 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene
PubChem CID134587867
Molecular FormulaC34H29NO3
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene
SMILESC(#Cc1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1)c1ccccc1.NC(CO)(CO)CO
InChIInChI=1S/C30H18.C4H11NO3/c1-4-10-25(11-5-1)16-19-28-22-29(20-17-26-12-6-2-7-13-26)24-30(23-28)21-18-27-14-8-3-9-15-27;5-4(1-6,2-7)3-8/h1-15,22-24H;6-8H,1-3,5H2
InChIKeyOVUVETHXMRVAHX-UHFFFAOYSA-N
XLogP3.55
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2,6-bis(hydroxymethyl)-4-(2-phenylethynyl)phenol
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2-(2-phenylethynyl)propane-1,2,3-triol
CID 166174399
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
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CID 139039957
3-methyl-1-phenylpent-1-yn-3-amine
CID 127003696
(2S)-2-ethyl-2,4-diphenylbut-3-yn-1-ol
CID 163297469
2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol
CID 122603261
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene (CID 134587867) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene is C(#Cc1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1)c1ccccc1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene?
The InChIKey is OVUVETHXMRVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18.C4H11NO3/c1-4-10-25(11-5-1)16-19-28-22-29(20-17-26-12-6-2-7-13-26)24-30(23-28)21-18-27-14-8-3-9-15-27;5-4(1-6,2-7)3-8/h1-15,22-24H;6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene?
2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene has a molecular weight of 499.61 g/mol, XLogP of 3.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene is sourced from PubChem (CID 134587867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).