1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane

C42H58N2P4 — CID 177458546

IUPAC1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane
SMILESCCC(CC)N1CP(c2ccccc2)CCP(c2ccccc2)CN(C(CC)CC)CP(c2ccccc2)CCP(c2ccccc2)C1
InChIInChI=1S/C42H58N2P4/c1-5-37(6-2)43-33-45(39-21-13-9-14-22-39)29-31-47(41-25-17-11-18-26-41)35-44(38(7-3)8-4)36-48(42-27-19-12-20-28-42)32-30-46(34-43)40-23-15-10-16-24-40/h9-28,37-38H,5-8,29-36H2,1-4H3
InChIKeyNRJNTLVYPSRLPI-UHFFFAOYSA-N
MW714.84 g/mol
LogP10.04
Rot. Bonds10

About 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane

1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane (PubChem CID 177458546) has the molecular formula C42H58N2P4 and a molecular weight of 714.84 g/mol. Its IUPAC name is 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane.

Molecular Properties

Compound Name1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane
PubChem CID177458546
Molecular FormulaC42H58N2P4
Molecular Weight714.84 g/mol
Exact Mass714.36
IUPAC Name1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane
SMILESCCC(CC)N1CP(c2ccccc2)CCP(c2ccccc2)CN(C(CC)CC)CP(c2ccccc2)CCP(c2ccccc2)C1
InChIInChI=1S/C42H58N2P4/c1-5-37(6-2)43-33-45(39-21-13-9-14-22-39)29-31-47(41-25-17-11-18-26-41)35-44(38(7-3)8-4)36-48(42-27-19-12-20-28-42)32-30-46(34-43)40-23-15-10-16-24-40/h9-28,37-38H,5-8,29-36H2,1-4H3
InChIKeyNRJNTLVYPSRLPI-UHFFFAOYSA-N
XLogP10.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.84
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane?
The IUPAC name of 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane (CID 177458546) is 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane.
What is the SMILES notation for 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane?
The canonical SMILES for 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane is CCC(CC)N1CP(c2ccccc2)CCP(c2ccccc2)CN(C(CC)CC)CP(c2ccccc2)CCP(c2ccccc2)C1.
What is the InChIKey of 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane?
The InChIKey is NRJNTLVYPSRLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N2P4/c1-5-37(6-2)43-33-45(39-21-13-9-14-22-39)29-31-47(41-25-17-11-18-26-41)35-44(38(7-3)8-4)36-48(42-27-19-12-20-28-42)32-30-46(34-43)40-23-15-10-16-24-40/h9-28,37-38H,5-8,29-36H2,1-4H3.
What are the key properties of 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane?
1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane has a molecular weight of 714.84 g/mol, XLogP of 10.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-di(pentan-3-yl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane is sourced from PubChem (CID 177458546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).