[7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde

C22H16N4O2P2 — CID 158475203

IUPAC[7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde
SMILESO=CPc1ncc(C#Cc2ccc3c4c(ccc3c2)-c2nc(PC=O)[nH]c2CC4)[nH]1
InChIInChI=1S/C22H16N4O2P2/c27-11-29-21-23-10-15(24-21)4-1-13-2-5-16-14(9-13)3-6-18-17(16)7-8-19-20(18)26-22(25-19)30-12-28/h2-3,5-6,9-12,29-30H,7-8H2,(H,23,24)(H,25,26)
InChIKeyDLVKRFUEHRMZME-UHFFFAOYSA-N
MW430.34 g/mol
LogP2.44
Rot. Bonds4

About [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde

[7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde (PubChem CID 158475203) has the molecular formula C22H16N4O2P2 and a molecular weight of 430.34 g/mol. Its IUPAC name is [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde.

Molecular Properties

Compound Name[7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde
PubChem CID158475203
Molecular FormulaC22H16N4O2P2
Molecular Weight430.34 g/mol
Exact Mass430.07
IUPAC Name[7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde
SMILESO=CPc1ncc(C#Cc2ccc3c4c(ccc3c2)-c2nc(PC=O)[nH]c2CC4)[nH]1
InChIInChI=1S/C22H16N4O2P2/c27-11-29-21-23-10-15(24-21)4-1-13-2-5-16-14(9-13)3-6-18-17(16)7-8-19-20(18)26-22(25-19)30-12-28/h2-3,5-6,9-12,29-30H,7-8H2,(H,23,24)(H,25,26)
InChIKeyDLVKRFUEHRMZME-UHFFFAOYSA-N
XLogP2.44
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde?
The IUPAC name of [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde (CID 158475203) is [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde.
What is the SMILES notation for [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde?
The canonical SMILES for [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde is O=CPc1ncc(C#Cc2ccc3c4c(ccc3c2)-c2nc(PC=O)[nH]c2CC4)[nH]1.
What is the InChIKey of [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde?
The InChIKey is DLVKRFUEHRMZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2P2/c27-11-29-21-23-10-15(24-21)4-1-13-2-5-16-14(9-13)3-6-18-17(16)7-8-19-20(18)26-22(25-19)30-12-28/h2-3,5-6,9-12,29-30H,7-8H2,(H,23,24)(H,25,26).
What are the key properties of [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde?
[7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde has a molecular weight of 430.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(2-formylphosphanyl-1H-imidazol-5-yl)ethynyl]-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-2-yl]phosphanylformaldehyde is sourced from PubChem (CID 158475203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).