2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone

C34H27N4OP — CID 132934520

IUPAC2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone
SMILESO=C(C(c1nnnn1Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27N4OP/c39-32(28-18-8-2-9-19-28)33(34-35-36-37-38(34)26-27-16-6-1-7-17-27)40(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25H,26H2
InChIKeyVAZUSNLKKOEZBX-UHFFFAOYSA-N
MW538.59 g/mol
LogP5.12
Rot. Bonds8

About 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone

2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone (PubChem CID 132934520) has the molecular formula C34H27N4OP and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone
PubChem CID132934520
Molecular FormulaC34H27N4OP
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone
SMILESO=C(C(c1nnnn1Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27N4OP/c39-32(28-18-8-2-9-19-28)33(34-35-36-37-38(34)26-27-16-6-1-7-17-27)40(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25H,26H2
InChIKeyVAZUSNLKKOEZBX-UHFFFAOYSA-N
XLogP5.12
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-benzyltetrazole-5-carboxamide
CID 122714819
[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethanone
CID 12012844
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684
1-[(4-chlorophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354570
(NZ)-N-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethylidene]hydroxylamine
CID 155663054
1-benzyl-5-chlorotetrazole
CID 46835417
4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
CID 82226211
2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 17392960
2-(1-benzyltetrazol-5-yl)propanoic acid
CID 84695493
2-(1-benzyltetrazol-5-yl)sulfanyl-N-tert-butylacetamide
CID 51258381
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone (CID 132934520) is 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone is O=C(C(c1nnnn1Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone?
The InChIKey is VAZUSNLKKOEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N4OP/c39-32(28-18-8-2-9-19-28)33(34-35-36-37-38(34)26-27-16-6-1-7-17-27)40(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25H,26H2.
What are the key properties of 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone?
2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone has a molecular weight of 538.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)ethanone is sourced from PubChem (CID 132934520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).