bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium

C48H56N3P2+ — CID 139185972

IUPACbis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium
SMILESCC(C)c1cccc(C(C)C)c1NP(=[N+]=P(Nc1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H55N3P2/c1-35(2)43-31-21-32-44(36(3)4)47(43)49-52(39-23-13-9-14-24-39,40-25-15-10-16-26-40)51-53(41-27-17-11-18-28-41,42-29-19-12-20-30-42)50-48-45(37(5)6)33-22-34-46(48)38(7)8/h9-38H,1-8H3,(H,49,50,51)/p+1
InChIKeyZFZRGMRAJHUBQO-UHFFFAOYSA-O
MW736.95 g/mol
LogP12.31
Rot. Bonds12

About bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium

bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium (PubChem CID 139185972) has the molecular formula C48H56N3P2+ and a molecular weight of 736.95 g/mol. Its IUPAC name is bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium.

Molecular Properties

Compound Namebis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium
PubChem CID139185972
Molecular FormulaC48H56N3P2+
Molecular Weight736.95 g/mol
Exact Mass736.39
IUPAC Namebis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium
SMILESCC(C)c1cccc(C(C)C)c1NP(=[N+]=P(Nc1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H55N3P2/c1-35(2)43-31-21-32-44(36(3)4)47(43)49-52(39-23-13-9-14-24-39,40-25-15-10-16-26-40)51-53(41-27-17-11-18-28-41,42-29-19-12-20-30-42)50-48-45(37(5)6)33-22-34-46(48)38(7)8/h9-38H,1-8H3,(H,49,50,51)/p+1
InChIKeyZFZRGMRAJHUBQO-UHFFFAOYSA-O
XLogP12.31
TPSA38.16 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-diphenylphosphoryl-2,6-di(propan-2-yl)aniline
CID 102170611
N-[inden-1-ylidene(diphenyl)-λ5-phosphanyl]-2,6-di(propan-2-yl)aniline
CID 102453149
[2,6-di(propan-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 139122324
N-[diphenyl-(4,4,6,6-tetramethyl-5H-pentalen-2-ylidene)-λ5-phosphanyl]-2,6-di(propan-2-yl)aniline
CID 58140371
N-benzhydryl-2,6-di(propan-2-yl)aniline
CID 100979408
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-phenylphosphinic acid
CID 19764426
[1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-yl]methylidene-triphenyl-λ5-phosphane
CID 175121682
N-(2-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 86234862
N-(1-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 102155026
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
calcium bis(2-propan-2-ylphenolate)
CID 21315928
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314

Frequently Asked Questions

What is the IUPAC name of bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium?
The IUPAC name of bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium (CID 139185972) is bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium.
What is the SMILES notation for bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium?
The canonical SMILES for bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium is CC(C)c1cccc(C(C)C)c1NP(=[N+]=P(Nc1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium?
The InChIKey is ZFZRGMRAJHUBQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H55N3P2/c1-35(2)43-31-21-32-44(36(3)4)47(43)49-52(39-23-13-9-14-24-39,40-25-15-10-16-26-40)51-53(41-27-17-11-18-28-41,42-29-19-12-20-30-42)50-48-45(37(5)6)33-22-34-46(48)38(7)8/h9-38H,1-8H3,(H,49,50,51)/p+1.
What are the key properties of bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium?
bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium has a molecular weight of 736.95 g/mol, XLogP of 12.31, 12 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2,6-di(propan-2-yl)anilino]-diphenyl-λ5-phosphanylidene]azanium is sourced from PubChem (CID 139185972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).