bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol

C36H36N2O4 — CID 139195473

IUPACbis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
SMILESCN(C)C=O.CN(C)C=O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2.2C3H7NO/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;2*1-4(2)3-5/h1-12,15-22,31-32H;2*3H,1-2H3
InChIKeyATRDXZXFKXULDZ-UHFFFAOYSA-N
MW560.69 g/mol
LogP4.27
Rot. Bonds6

About bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol

bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol (PubChem CID 139195473) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol.

Molecular Properties

Compound Namebis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
PubChem CID139195473
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Namebis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
SMILESCN(C)C=O.CN(C)C=O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2.2C3H7NO/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;2*1-4(2)3-5/h1-12,15-22,31-32H;2*3H,1-2H3
InChIKeyATRDXZXFKXULDZ-UHFFFAOYSA-N
XLogP4.27
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol with MolForge

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

Launch Full Analysis

Related Compounds

2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
CID 139180460
1,1-diphenylbut-2-yn-1-ol
CID 569279
azane;N,N-dimethylformamide;terephthalic acid
CID 174728158
1,1-diphenylpent-2-yn-1-ol
CID 155311786
4-(diethylamino)-4-methyl-1,1-diphenylpent-2-yn-1-ol
CID 2835423
bromobenzene;N,N-dimethylformamide
CID 88804886
4-[benzyl(methyl)amino]-1,1-diphenylbut-2-yn-1-ol;hydrochloride
CID 52997639
5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol
CID 71489134
N,N-dimethylformamide;2-fluorobenzoic acid
CID 175257131
N,N-dimethylformamide;2-(2-sulfanylphenyl)sulfanylbenzenethiol
CID 174652487
3-(1-methylpiperidin-4-yl)-1,1-diphenylprop-2-yn-1-ol
CID 13266406
3-cyclopropyl-1,1-diphenylprop-2-yn-1-ol
CID 135071972

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The IUPAC name of bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol (CID 139195473) is bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol.
What is the SMILES notation for bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The canonical SMILES for bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol is CN(C)C=O.CN(C)C=O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The InChIKey is ATRDXZXFKXULDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O2.2C3H7NO/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;2*1-4(2)3-5/h1-12,15-22,31-32H;2*3H,1-2H3.
What are the key properties of bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol has a molecular weight of 560.69 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol is sourced from PubChem (CID 139195473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).