2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole

C30H27NO2P2 — CID 102311609

IUPAC2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole
SMILESO=P(Cc1ccc(CP(=O)(c2ccccc2)c2ccccc2)[nH]1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO2P2/c32-34(27-13-5-1-6-14-27,28-15-7-2-8-16-28)23-25-21-22-26(31-25)24-35(33,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-22,31H,23-24H2
InChIKeyHBAGCBXYXPTFNW-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.04
Rot. Bonds8

About 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole

2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole (PubChem CID 102311609) has the molecular formula C30H27NO2P2 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole.

Molecular Properties

Compound Name2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole
PubChem CID102311609
Molecular FormulaC30H27NO2P2
Molecular Weight495.50 g/mol
Exact Mass495.15
IUPAC Name2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole
SMILESO=P(Cc1ccc(CP(=O)(c2ccccc2)c2ccccc2)[nH]1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO2P2/c32-34(27-13-5-1-6-14-27,28-15-7-2-8-16-28)23-25-21-22-26(31-25)24-35(33,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-22,31H,23-24H2
InChIKeyHBAGCBXYXPTFNW-UHFFFAOYSA-N
XLogP6.04
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
1-(diphenylphosphorylmethyl)-2,3,4,5,6-pentamethylbenzene
CID 2776719
1-(diphenylphosphorylmethyl)-4-ethylbenzene
CID 160537726
1-chloro-4-(diphenylphosphorylmethyl)benzene
CID 14941259
1,3-bis[ethyl(phenyl)phosphoryl]benzene
CID 59816903
2-(diphenylphosphorylmethyl)-1-[2-(diphenylphosphorylmethyl)naphthalen-1-yl]naphthalene
CID 10952532
1-bromo-3-(diphenylphosphorylmethyl)benzene
CID 172848194
1-(diphenylphosphorylmethyl)-4-methylnaphthalene
CID 135296211
[1-(diphenylphosphorylmethyl)cyclopropyl]benzene
CID 162412703
[2-ethoxyethyl(phenyl)phosphoryl]benzene
CID 2304634
5-(diphenylphosphorylmethyl)-2-methyl-1,3-thiazole
CID 11781963
dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene
CID 88623036

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole?
The IUPAC name of 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole (CID 102311609) is 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole.
What is the SMILES notation for 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole?
The canonical SMILES for 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole is O=P(Cc1ccc(CP(=O)(c2ccccc2)c2ccccc2)[nH]1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole?
The InChIKey is HBAGCBXYXPTFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO2P2/c32-34(27-13-5-1-6-14-27,28-15-7-2-8-16-28)23-25-21-22-26(31-25)24-35(33,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-22,31H,23-24H2.
What are the key properties of 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole?
2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole has a molecular weight of 495.50 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole is sourced from PubChem (CID 102311609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).