3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene

C38H26O2 — CID 132942107

IUPAC3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene
SMILESCC#CCOc1ccc2ccc3ccccc3c2c1C#Cc1c(OCC#CC)ccc2ccc3ccccc3c12
InChIInChI=1S/C38H26O2/c1-3-5-25-39-35-23-19-29-17-15-27-11-7-9-13-31(27)37(29)33(35)21-22-34-36(40-26-6-4-2)24-20-30-18-16-28-12-8-10-14-32(28)38(30)34/h7-20,23-24H,25-26H2,1-2H3
InChIKeyOMHNXUNUOODRHL-UHFFFAOYSA-N
MW514.62 g/mol
LogP8.50
Rot. Bonds4

About 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene

3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene (PubChem CID 132942107) has the molecular formula C38H26O2 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene.

Molecular Properties

Compound Name3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene
PubChem CID132942107
Molecular FormulaC38H26O2
Molecular Weight514.62 g/mol
Exact Mass514.19
IUPAC Name3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene
SMILESCC#CCOc1ccc2ccc3ccccc3c2c1C#Cc1c(OCC#CC)ccc2ccc3ccccc3c12
InChIInChI=1S/C38H26O2/c1-3-5-25-39-35-23-19-29-17-15-27-11-7-9-13-31(27)37(29)33(35)21-22-34-36(40-26-6-4-2)24-20-30-18-16-28-12-8-10-14-32(28)38(30)34/h7-20,23-24H,25-26H2,1-2H3
InChIKeyOMHNXUNUOODRHL-UHFFFAOYSA-N
XLogP8.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene 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

2,3-bis(but-2-ynoxy)naphthalene
CID 155470576
N-[(2-but-2-ynoxynaphthalen-1-yl)methyl]ethanamine
CID 62311911
1-(1-but-2-ynoxynaphthalen-2-yl)ethanone
CID 62312338
2-[2-(but-2-ynoxymethyl)naphthalen-1-yl]ethynyl-trimethylsilane
CID 15355673
1-(2-but-2-ynoxyphenyl)ethanol
CID 62311561
1-(2-but-2-ynoxyphenyl)propan-1-one
CID 62312337
4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 102346383
2-ethoxy-1-ethynylnaphthalene
CID 53434223
1-pent-3-ynoxynaphthalene
CID 54390918
3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol
CID 62105890
3-[2-(2-methylpropoxy)naphthalen-1-yl]prop-2-yn-1-ol
CID 61029183
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene?
The IUPAC name of 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene (CID 132942107) is 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene.
What is the SMILES notation for 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene?
The canonical SMILES for 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene is CC#CCOc1ccc2ccc3ccccc3c2c1C#Cc1c(OCC#CC)ccc2ccc3ccccc3c12.
What is the InChIKey of 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene?
The InChIKey is OMHNXUNUOODRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O2/c1-3-5-25-39-35-23-19-29-17-15-27-11-7-9-13-31(27)37(29)33(35)21-22-34-36(40-26-6-4-2)24-20-30-18-16-28-12-8-10-14-32(28)38(30)34/h7-20,23-24H,25-26H2,1-2H3.
What are the key properties of 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene?
3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene has a molecular weight of 514.62 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxy-4-[2-(3-but-2-ynoxyphenanthren-4-yl)ethynyl]phenanthrene is sourced from PubChem (CID 132942107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).