1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine

C31H50N2P2 — CID 153284866

IUPAC1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine
SMILES[H]/N=C(\Cc1ccccc1)C(c1cccc(CP(C(C)(C)C)C(C)(C)C)n1)P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C31H50N2P2/c1-28(2,3)34(29(4,5)6)22-24-19-16-20-26(33-24)27(35(30(7,8)9)31(10,11)12)25(32)21-23-17-14-13-15-18-23/h13-20,27,32H,21-22H2,1-12H3/b32-25+
InChIKeyBCOXMQMYVPSDDU-WGPBWIAQSA-N
MW512.70 g/mol
LogP10.04
Rot. Bonds7

About 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine

1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine (PubChem CID 153284866) has the molecular formula C31H50N2P2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine.

Molecular Properties

Compound Name1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine
PubChem CID153284866
Molecular FormulaC31H50N2P2
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC Name1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine
SMILES[H]/N=C(\Cc1ccccc1)C(c1cccc(CP(C(C)(C)C)C(C)(C)C)n1)P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C31H50N2P2/c1-28(2,3)34(29(4,5)6)22-24-19-16-20-26(33-24)27(35(30(7,8)9)31(10,11)12)25(32)21-23-17-14-13-15-18-23/h13-20,27,32H,21-22H2,1-12H3/b32-25+
InChIKeyBCOXMQMYVPSDDU-WGPBWIAQSA-N
XLogP10.04
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine?
The IUPAC name of 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine (CID 153284866) is 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine.
What is the SMILES notation for 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine?
The canonical SMILES for 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine is [H]/N=C(\Cc1ccccc1)C(c1cccc(CP(C(C)(C)C)C(C)(C)C)n1)P(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine?
The InChIKey is BCOXMQMYVPSDDU-WGPBWIAQSA-N. The full InChI is InChI=1S/C31H50N2P2/c1-28(2,3)34(29(4,5)6)22-24-19-16-20-26(33-24)27(35(30(7,8)9)31(10,11)12)25(32)21-23-17-14-13-15-18-23/h13-20,27,32H,21-22H2,1-12H3/b32-25+.
What are the key properties of 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine?
1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine has a molecular weight of 512.70 g/mol, XLogP of 10.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine is sourced from PubChem (CID 153284866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).