1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane

C31H34N2P2 — CID 3070050

IUPAC1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane
SMILESc1ccc(CN2CP(Cc3ccccc3)CN(Cc3ccccc3)CP(c3ccccc3)C2)cc1
InChIInChI=1S/C31H34N2P2/c1-5-13-28(14-6-1)21-32-24-34(23-30-17-9-3-10-18-30)25-33(22-29-15-7-2-8-16-29)27-35(26-32)31-19-11-4-12-20-31/h1-20H,21-27H2
InChIKeyJOOVNPASWLONAU-UHFFFAOYSA-N
MW496.58 g/mol
LogP7.32
Rot. Bonds7

About 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane

1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane (PubChem CID 3070050) has the molecular formula C31H34N2P2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane.

Molecular Properties

Compound Name1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane
PubChem CID3070050
Molecular FormulaC31H34N2P2
Molecular Weight496.58 g/mol
Exact Mass496.22
IUPAC Name1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane
SMILESc1ccc(CN2CP(Cc3ccccc3)CN(Cc3ccccc3)CP(c3ccccc3)C2)cc1
InChIInChI=1S/C31H34N2P2/c1-5-13-28(14-6-1)21-32-24-34(23-30-17-9-3-10-18-30)25-33(22-29-15-7-2-8-16-29)27-35(26-32)31-19-11-4-12-20-31/h1-20H,21-27H2
InChIKeyJOOVNPASWLONAU-UHFFFAOYSA-N
XLogP7.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-benzyl-4-(4-fluorophenyl)-1,4-azaphosphinane
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1-benzyl-2,5-dihydrophosphole
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1-benzyl-1,3-diazetidine
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dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
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(4aS,8aS)-3,7-dibenzyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazine
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CID 98048046

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane?
The IUPAC name of 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane (CID 3070050) is 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane.
What is the SMILES notation for 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane?
The canonical SMILES for 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane is c1ccc(CN2CP(Cc3ccccc3)CN(Cc3ccccc3)CP(c3ccccc3)C2)cc1.
What is the InChIKey of 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane?
The InChIKey is JOOVNPASWLONAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2P2/c1-5-13-28(14-6-1)21-32-24-34(23-30-17-9-3-10-18-30)25-33(22-29-15-7-2-8-16-29)27-35(26-32)31-19-11-4-12-20-31/h1-20H,21-27H2.
What are the key properties of 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane?
1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane has a molecular weight of 496.58 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane is sourced from PubChem (CID 3070050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).