2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol

C39H34N4O2 — CID 59518358

IUPAC2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol
SMILESCC(C)c1cc(C2C(O)C(C=C3N(c4ccccc4)c4nc5ccccc5nc4N3c3ccccc3)C2O)c2cccccc1-2
InChIInChI=1S/C39H34N4O2/c1-24(2)29-22-30(28-19-11-5-10-18-27(28)29)35-36(44)31(37(35)45)23-34-42(25-14-6-3-7-15-25)38-39(43(34)26-16-8-4-9-17-26)41-33-21-13-12-20-32(33)40-38/h3-24,31,35-37,44-45H,1-2H3
InChIKeyJSJROFZFPIZYQG-UHFFFAOYSA-N
MW590.73 g/mol
LogP8.12
Rot. Bonds5

About 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol

2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol (PubChem CID 59518358) has the molecular formula C39H34N4O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol
PubChem CID59518358
Molecular FormulaC39H34N4O2
Molecular Weight590.73 g/mol
Exact Mass590.27
IUPAC Name2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol
SMILESCC(C)c1cc(C2C(O)C(C=C3N(c4ccccc4)c4nc5ccccc5nc4N3c3ccccc3)C2O)c2cccccc1-2
InChIInChI=1S/C39H34N4O2/c1-24(2)29-22-30(28-19-11-5-10-18-27(28)29)35-36(44)31(37(35)45)23-34-42(25-14-6-3-7-15-25)38-39(43(34)26-16-8-4-9-17-26)41-33-21-13-12-20-32(33)40-38/h3-24,31,35-37,44-45H,1-2H3
InChIKeyJSJROFZFPIZYQG-UHFFFAOYSA-N
XLogP8.12
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol?
The IUPAC name of 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol (CID 59518358) is 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol.
What is the SMILES notation for 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol?
The canonical SMILES for 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol is CC(C)c1cc(C2C(O)C(C=C3N(c4ccccc4)c4nc5ccccc5nc4N3c3ccccc3)C2O)c2cccccc1-2.
What is the InChIKey of 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol?
The InChIKey is JSJROFZFPIZYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O2/c1-24(2)29-22-30(28-19-11-5-10-18-27(28)29)35-36(44)31(37(35)45)23-34-42(25-14-6-3-7-15-25)38-39(43(34)26-16-8-4-9-17-26)41-33-21-13-12-20-32(33)40-38/h3-24,31,35-37,44-45H,1-2H3.
What are the key properties of 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol?
2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol has a molecular weight of 590.73 g/mol, XLogP of 8.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)methyl]-4-(3-propan-2-ylazulen-1-yl)cyclobutane-1,3-diol is sourced from PubChem (CID 59518358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).