1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane

C34H40N2O2P2 — CID 12983468

IUPAC1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane
SMILESO=P(CCN1CCCN(CCP(=O)(c2ccccc2)c2ccccc2)CCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40N2O2P2/c37-39(31-15-5-1-6-16-31,32-17-7-2-8-18-32)29-27-35-23-13-25-36(26-14-24-35)28-30-40(38,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22H,13-14,23-30H2
InChIKeyHYPMGIQDLKGILD-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.41
Rot. Bonds10

About 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane

1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane (PubChem CID 12983468) has the molecular formula C34H40N2O2P2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane.

Molecular Properties

Compound Name1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane
PubChem CID12983468
Molecular FormulaC34H40N2O2P2
Molecular Weight570.65 g/mol
Exact Mass570.26
IUPAC Name1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane
SMILESO=P(CCN1CCCN(CCP(=O)(c2ccccc2)c2ccccc2)CCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40N2O2P2/c37-39(31-15-5-1-6-16-31,32-17-7-2-8-18-32)29-27-35-23-13-25-36(26-14-24-35)28-30-40(38,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22H,13-14,23-30H2
InChIKeyHYPMGIQDLKGILD-UHFFFAOYSA-N
XLogP5.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 785565
1-(2-diphenylphosphorylethyl)imidazole
CID 19358917
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CID 138377299
[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
1-(3-diphenylphosphoryl-3,3-diphenylpropyl)piperidine;hydrochloride
CID 21117882
[2-dimethoxyphosphorylethyl(phenyl)phosphoryl]benzene
CID 15362204
[2-ethoxyethyl(phenyl)phosphoryl]benzene
CID 2304634
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
4,9,14,19,24,26,28,30,32,34-decakis(6-diphenylphosphorylhexoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene
CID 102143987
benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
CID 57372008
[6-methoxyhexyl(phenyl)phosphoryl]benzene
CID 141463056

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane?
The IUPAC name of 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane (CID 12983468) is 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane.
What is the SMILES notation for 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane?
The canonical SMILES for 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane is O=P(CCN1CCCN(CCP(=O)(c2ccccc2)c2ccccc2)CCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane?
The InChIKey is HYPMGIQDLKGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2P2/c37-39(31-15-5-1-6-16-31,32-17-7-2-8-18-32)29-27-35-23-13-25-36(26-14-24-35)28-30-40(38,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22H,13-14,23-30H2.
What are the key properties of 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane?
1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane has a molecular weight of 570.65 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-diphenylphosphorylethyl)-1,5-diazocane is sourced from PubChem (CID 12983468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).