1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium

C31H31NP+ — CID 23420621

IUPAC1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium
SMILESc1ccc([P+](Cc2cc3c4c(c2)CCCN4CCC3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H31NP/c1-4-14-28(15-5-1)33(29-16-6-2-7-17-29,30-18-8-3-9-19-30)24-25-22-26-12-10-20-32-21-11-13-27(23-25)31(26)32/h1-9,14-19,22-23H,10-13,20-21,24H2/q+1
InChIKeyNCIVNRFXUKIGBI-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.88
Rot. Bonds5

About 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium (PubChem CID 23420621) has the molecular formula C31H31NP+ and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium
PubChem CID23420621
Molecular FormulaC31H31NP+
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium
SMILESc1ccc([P+](Cc2cc3c4c(c2)CCCN4CCC3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H31NP/c1-4-14-28(15-5-1)33(29-16-6-2-7-17-29,30-18-8-3-9-19-30)24-25-22-26-12-10-20-32-21-11-13-27(23-25)31(26)32/h1-9,14-19,22-23H,10-13,20-21,24H2/q+1
InChIKeyNCIVNRFXUKIGBI-UHFFFAOYSA-N
XLogP5.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
triphenyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]phosphanium bromide
CID 22990018
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)cyclopropyl]methanol
CID 116993256
7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 135252761
N-[4-[2-[4-[N-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)anilino]phenyl]-1,2-diphenylethenyl]phenyl]-N-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
CID 123354425
4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid
CID 10358831
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
CID 116993442
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine
CID 20734211

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium (CID 23420621) is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium is c1ccc([P+](Cc2cc3c4c(c2)CCCN4CCC3)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium?
The InChIKey is NCIVNRFXUKIGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NP/c1-4-14-28(15-5-1)33(29-16-6-2-7-17-29,30-18-8-3-9-19-30)24-25-22-26-12-10-20-32-21-11-13-27(23-25)31(26)32/h1-9,14-19,22-23H,10-13,20-21,24H2/q+1.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium?
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium has a molecular weight of 448.57 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethyl(triphenyl)phosphanium is sourced from PubChem (CID 23420621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).