4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline

C35H45N3O2P2 — CID 10995607

IUPAC4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline
SMILESCc1ccc(P(=O)(CCCCP(=O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C35H45N3O2P2/c1-28-10-18-32(19-11-28)41(39,33-20-12-29(13-21-33)36(2)3)26-8-9-27-42(40,34-22-14-30(15-23-34)37(4)5)35-24-16-31(17-25-35)38(6)7/h10-25H,8-9,26-27H2,1-7H3
InChIKeyHEABTIHGSDYESB-UHFFFAOYSA-N
MW601.71 g/mol
LogP6.30
Rot. Bonds12

About 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline

4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline (PubChem CID 10995607) has the molecular formula C35H45N3O2P2 and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline
PubChem CID10995607
Molecular FormulaC35H45N3O2P2
Molecular Weight601.71 g/mol
Exact Mass601.30
IUPAC Name4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline
SMILESCc1ccc(P(=O)(CCCCP(=O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C35H45N3O2P2/c1-28-10-18-32(19-11-28)41(39,33-20-12-29(13-21-33)36(2)3)26-8-9-27-42(40,34-22-14-30(15-23-34)37(4)5)35-24-16-31(17-25-35)38(6)7/h10-25H,8-9,26-27H2,1-7H3
InChIKeyHEABTIHGSDYESB-UHFFFAOYSA-N
XLogP6.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,4-N-trimethyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 18736513
(S)-[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-(4-methylphenyl)methanol
CID 11860745
bis(4-bis[4-(dimethylamino)phenyl]phosphoryl-N,N-dimethylaniline);tetrachlorostannane
CID 6102147
ethenol;N,N,4-trimethylaniline
CID 161109749
1-chloro-4-[(4-chlorophenyl)-decylphosphoryl]benzene
CID 102112436
4-bis[4-(dimethylamino)phenyl]phosphoryl-N,N,3-trimethylaniline
CID 143644773
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
N-(1-diphenylphosphorylbutan-2-yl)-N,4-dimethylaniline
CID 15533809
4-[[4-(dimethylamino)phenoxy]-[4-(dimethylamino)phenyl]phosphoryl]oxy-N,N-dimethylaniline
CID 91873134
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
bis[4-(dimethylamino)phenyl]-(4-methylphenyl)methanol
CID 3639181

Frequently Asked Questions

What is the IUPAC name of 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline (CID 10995607) is 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline is Cc1ccc(P(=O)(CCCCP(=O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline?
The InChIKey is HEABTIHGSDYESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2P2/c1-28-10-18-32(19-11-28)41(39,33-20-12-29(13-21-33)36(2)3)26-8-9-27-42(40,34-22-14-30(15-23-34)37(4)5)35-24-16-31(17-25-35)38(6)7/h10-25H,8-9,26-27H2,1-7H3.
What are the key properties of 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline?
4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline has a molecular weight of 601.71 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis[4-(dimethylamino)phenyl]phosphorylbutyl-(4-methylphenyl)phosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 10995607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).