(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane

C31H25N5P+ — CID 11801450

IUPAC(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane
SMILESc1ccc(-n2nc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)[n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C31H25N5P/c1-6-16-26(17-7-1)35-31(32-36(34-35)27-18-8-2-9-19-27)33-37(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H/q+1
InChIKeyDDMLWGXKHFUTHG-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.35
Rot. Bonds6

About (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane

(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane (PubChem CID 11801450) has the molecular formula C31H25N5P+ and a molecular weight of 498.55 g/mol. Its IUPAC name is (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane
PubChem CID11801450
Molecular FormulaC31H25N5P+
Molecular Weight498.55 g/mol
Exact Mass498.18
IUPAC Name(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane
SMILESc1ccc(-n2nc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)[n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C31H25N5P/c1-6-16-26(17-7-1)35-31(32-36(34-35)27-18-8-2-9-19-27)33-37(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H/q+1
InChIKeyDDMLWGXKHFUTHG-UHFFFAOYSA-N
XLogP5.35
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate
CID 11013369
1,3-diphenyl-5-pyrrolidin-1-yltetrazol-1-ium
CID 10499916
1,2-bis(1,3-diphenyltetrazol-1-ium-5-yl)-1-methylhydrazine
CID 10769443
(Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate
CID 10993203
N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide
CID 74031936
3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate
CID 10731440
4,5-bis(2-bromophenyl)-2-phenyltriazole
CID 141418931
ethane;methanol;bis(2-phenylbenzotriazole)
CID 162119776
4,5-bis(iodomethyl)-2-phenyltriazole
CID 14947216
(2,3,4,5,6-pentafluorophenyl)imino-triphenyl-λ5-phosphane
CID 71362132
3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium
CID 13443963
4-tert-butyl-5-methyl-2-phenyltriazole
CID 23529414

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane?
The IUPAC name of (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane (CID 11801450) is (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane.
What is the SMILES notation for (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane?
The canonical SMILES for (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane is c1ccc(-n2nc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)[n+](-c3ccccc3)n2)cc1.
What is the InChIKey of (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane?
The InChIKey is DDMLWGXKHFUTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5P/c1-6-16-26(17-7-1)35-31(32-36(34-35)27-18-8-2-9-19-27)33-37(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H/q+1.
What are the key properties of (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane?
(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane has a molecular weight of 498.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane is sourced from PubChem (CID 11801450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).