2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole

C23H31N2OP — CID 102179122

IUPAC2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)P1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31N2OP/c1-22(2,3)24-17-18-25(23(4,5)6)27(24)26-21(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,21H,1-6H3
InChIKeyNJNHLBHMJWZVNO-UHFFFAOYSA-N
MW382.49 g/mol
LogP6.71
Rot. Bonds4

About 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole

2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole (PubChem CID 102179122) has the molecular formula C23H31N2OP and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole.

Molecular Properties

Compound Name2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole
PubChem CID102179122
Molecular FormulaC23H31N2OP
Molecular Weight382.49 g/mol
Exact Mass382.22
IUPAC Name2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)P1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31N2OP/c1-22(2,3)24-17-18-25(23(4,5)6)27(24)26-21(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,21H,1-6H3
InChIKeyNJNHLBHMJWZVNO-UHFFFAOYSA-N
XLogP6.71
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 23729934
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benzhydryl acetate;hydrazine
CID 122610283
cumene;2-methoxy-2-methylpropane
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[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-phenylmethyl] hypoiodite
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CID 102355634
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benzhydryl dimethyl phosphite
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3,3,4-trimethylpentan-2-ylbenzene;yttrium(3+)
CID 20642617

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole?
The IUPAC name of 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole (CID 102179122) is 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole.
What is the SMILES notation for 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole?
The canonical SMILES for 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole is CC(C)(C)N1C=CN(C(C)(C)C)P1OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole?
The InChIKey is NJNHLBHMJWZVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2OP/c1-22(2,3)24-17-18-25(23(4,5)6)27(24)26-21(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,21H,1-6H3.
What are the key properties of 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole?
2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole has a molecular weight of 382.49 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-1,3-ditert-butyl-1,3,2-diazaphosphole is sourced from PubChem (CID 102179122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).