1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium

C31H57NdO3P — CID 156502720

IUPAC1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium
SMILESCCCCCCCCCc1ccc(P(=O)(OCC(CC)CCCC)OCC(CC)CCCC)cc1.[Nd]
InChIInChI=1S/C31H57O3P.Nd/c1-6-11-14-15-16-17-18-21-30-22-24-31(25-23-30)35(32,33-26-28(9-4)19-12-7-2)34-27-29(10-5)20-13-8-3;/h22-25,28-29H,6-21,26-27H2,1-5H3;
InChIKeyDRWBNQMSZQLLIB-UHFFFAOYSA-N
MW653.01 g/mol
LogP10.26
Rot. Bonds23

About 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium

1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium (PubChem CID 156502720) has the molecular formula C31H57NdO3P and a molecular weight of 653.01 g/mol. Its IUPAC name is 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium.

Molecular Properties

Compound Name1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium
PubChem CID156502720
Molecular FormulaC31H57NdO3P
Molecular Weight653.01 g/mol
Exact Mass650.31
IUPAC Name1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium
SMILESCCCCCCCCCc1ccc(P(=O)(OCC(CC)CCCC)OCC(CC)CCCC)cc1.[Nd]
InChIInChI=1S/C31H57O3P.Nd/c1-6-11-14-15-16-17-18-21-30-22-24-31(25-23-30)35(32,33-26-28(9-4)19-12-7-2)34-27-29(10-5)20-13-8-3;/h22-25,28-29H,6-21,26-27H2,1-5H3;
InChIKeyDRWBNQMSZQLLIB-UHFFFAOYSA-N
XLogP10.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.01
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-ethyloctyl)-4-octylbenzene
CID 142518839
1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
CID 87276714
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
[2-ethylhexoxy(tetradecyl)phosphoryl]benzene
CID 70125181
(4-pentadecylphenyl)phosphonic acid
CID 68995736
2-ethylhexyl-trihydroxy-(4-octylphenyl)-λ5-phosphane
CID 57189480
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene
CID 175496106
tris(4-hexadecylphenyl) phosphate
CID 139663142
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium?
The IUPAC name of 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium (CID 156502720) is 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium.
What is the SMILES notation for 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium?
The canonical SMILES for 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium is CCCCCCCCCc1ccc(P(=O)(OCC(CC)CCCC)OCC(CC)CCCC)cc1.[Nd].
What is the InChIKey of 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium?
The InChIKey is DRWBNQMSZQLLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57O3P.Nd/c1-6-11-14-15-16-17-18-21-30-22-24-31(25-23-30)35(32,33-26-28(9-4)19-12-7-2)34-27-29(10-5)20-13-8-3;/h22-25,28-29H,6-21,26-27H2,1-5H3;.
What are the key properties of 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium?
1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium has a molecular weight of 653.01 g/mol, XLogP of 10.26, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-ethylhexoxy)phosphoryl]-4-nonylbenzene;neodymium is sourced from PubChem (CID 156502720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).