[7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde

C31H25N3O2P2 — CID 158721731

IUPAC[7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde
SMILESO=CPc1cc2c([nH]1)-c1ccc(-c3ccc4c(c3)CCc3cc(-c5cnc(PC=O)[nH]5)ccc3-4)cc1CC2
InChIInChI=1S/C31H25N3O2P2/c35-16-37-29-14-24-4-3-22-12-19(6-10-27(22)30(24)34-29)18-5-8-25-20(11-18)1-2-21-13-23(7-9-26(21)25)28-15-32-31(33-28)38-17-36/h5-17,34,37-38H,1-4H2,(H,32,33)
InChIKeyRAZKMQQFXGUZPX-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.59
Rot. Bonds6

About [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde

[7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde (PubChem CID 158721731) has the molecular formula C31H25N3O2P2 and a molecular weight of 533.51 g/mol. Its IUPAC name is [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde.

Molecular Properties

Compound Name[7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde
PubChem CID158721731
Molecular FormulaC31H25N3O2P2
Molecular Weight533.51 g/mol
Exact Mass533.14
IUPAC Name[7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde
SMILESO=CPc1cc2c([nH]1)-c1ccc(-c3ccc4c(c3)CCc3cc(-c5cnc(PC=O)[nH]5)ccc3-4)cc1CC2
InChIInChI=1S/C31H25N3O2P2/c35-16-37-29-14-24-4-3-22-12-19(6-10-27(22)30(24)34-29)18-5-8-25-20(11-18)1-2-21-13-23(7-9-26(21)25)28-15-32-31(33-28)38-17-36/h5-17,34,37-38H,1-4H2,(H,32,33)
InChIKeyRAZKMQQFXGUZPX-UHFFFAOYSA-N
XLogP5.59
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde?
The IUPAC name of [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde (CID 158721731) is [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde.
What is the SMILES notation for [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde?
The canonical SMILES for [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde is O=CPc1cc2c([nH]1)-c1ccc(-c3ccc4c(c3)CCc3cc(-c5cnc(PC=O)[nH]5)ccc3-4)cc1CC2.
What is the InChIKey of [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde?
The InChIKey is RAZKMQQFXGUZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2P2/c35-16-37-29-14-24-4-3-22-12-19(6-10-27(22)30(24)34-29)18-5-8-25-20(11-18)1-2-21-13-23(7-9-26(21)25)28-15-32-31(33-28)38-17-36/h5-17,34,37-38H,1-4H2,(H,32,33).
What are the key properties of [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde?
[7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde has a molecular weight of 533.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[7-(2-formylphosphanyl-1H-imidazol-5-yl)-9,10-dihydrophenanthren-2-yl]-4,5-dihydro-1H-benzo[g]indol-2-yl]phosphanylformaldehyde is sourced from PubChem (CID 158721731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).