[5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium

C46H40N2P2+2 — CID 102212130

IUPAC[5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium
SMILES[NH3+]Cc1cccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c(C[NH3+])cccc34)c(P(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C46H38N2P2/c47-31-33-15-13-25-41-39(33)27-29-43(49(35-17-5-1-6-18-35)36-19-7-2-8-20-36)45(41)46-42-26-14-16-34(32-48)40(42)28-30-44(46)50(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-30H,31-32,47-48H2/p+2
InChIKeyQIVZPOZPYQDABG-UHFFFAOYSA-P
MW682.79 g/mol
LogP6.66
Rot. Bonds9

About [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium

[5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium (PubChem CID 102212130) has the molecular formula C46H40N2P2+2 and a molecular weight of 682.79 g/mol. Its IUPAC name is [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium.

Molecular Properties

Compound Name[5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium
PubChem CID102212130
Molecular FormulaC46H40N2P2+2
Molecular Weight682.79 g/mol
Exact Mass682.27
IUPAC Name[5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium
SMILES[NH3+]Cc1cccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c(C[NH3+])cccc34)c(P(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C46H38N2P2/c47-31-33-15-13-25-41-39(33)27-29-43(49(35-17-5-1-6-18-35)36-19-7-2-8-20-36)45(41)46-42-26-14-16-34(32-48)40(42)28-30-44(46)50(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-30H,31-32,47-48H2/p+2
InChIKeyQIVZPOZPYQDABG-UHFFFAOYSA-P
XLogP6.66
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);bis(rhodium);dihydrate
CID 73162021
carbon monoxide;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;rhodium
CID 139254479
diphenyl-[1-(2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 59732549
[5-[7-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-2-yl]methylazanium;dibromoruthenium;dibromide
CID 11412180
[1-(2-diphenylphosphanyl-5-imidazol-3-ium-1-ylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane bromide
CID 139247545
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-methyl-phenylphosphane
CID 11981183
[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 21335175
(1R,2R)-1,2-diphenylethane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(6+);dichloride
CID 25029251
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(1+);acetate
CID 21202945
dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 11434642
[1-(3,4-dichloro-2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium
CID 87260193
diethylazanide;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);chloride
CID 54759317

Frequently Asked Questions

What is the IUPAC name of [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium?
The IUPAC name of [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium (CID 102212130) is [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium.
What is the SMILES notation for [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium?
The canonical SMILES for [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium is [NH3+]Cc1cccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c(C[NH3+])cccc34)c(P(c3ccccc3)c3ccccc3)ccc12.
What is the InChIKey of [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium?
The InChIKey is QIVZPOZPYQDABG-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H38N2P2/c47-31-33-15-13-25-41-39(33)27-29-43(49(35-17-5-1-6-18-35)36-19-7-2-8-20-36)45(41)46-42-26-14-16-34(32-48)40(42)28-30-44(46)50(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-30H,31-32,47-48H2/p+2.
What are the key properties of [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium?
[5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium has a molecular weight of 682.79 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(azaniumylmethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-1-yl]methylazanium is sourced from PubChem (CID 102212130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).