4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline

C40H48N4P2 — CID 10985623

IUPAC4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(P(Cc2cccc(CP(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C40H48N4P2/c1-41(2)33-12-20-37(21-13-33)45(38-22-14-34(15-23-38)42(3)4)29-31-10-9-11-32(28-31)30-46(39-24-16-35(17-25-39)43(5)6)40-26-18-36(19-27-40)44(7)8/h9-28H,29-30H2,1-8H3
InChIKeyPOTIGEYFTGQQJF-UHFFFAOYSA-N
MW646.80 g/mol
LogP7.22
Rot. Bonds12

About 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline

4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline (PubChem CID 10985623) has the molecular formula C40H48N4P2 and a molecular weight of 646.80 g/mol. Its IUPAC name is 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline
PubChem CID10985623
Molecular FormulaC40H48N4P2
Molecular Weight646.80 g/mol
Exact Mass646.34
IUPAC Name4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(P(Cc2cccc(CP(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C40H48N4P2/c1-41(2)33-12-20-37(21-13-33)45(38-22-14-34(15-23-38)42(3)4)29-31-10-9-11-32(28-31)30-46(39-24-16-35(17-25-39)43(5)6)40-26-18-36(19-27-40)44(7)8/h9-28H,29-30H2,1-8H3
InChIKeyPOTIGEYFTGQQJF-UHFFFAOYSA-N
XLogP7.22
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chlororuthenium;[3-(diphenylphosphanylmethyl)phenyl]methyl-diphenylphosphane;triphenylphosphane
CID 11480006
diphenyl-[[3-(phenylsulfanylmethyl)phenyl]methyl]phosphane
CID 24894846
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
[4-(dimethylamino)phenyl]methyl-λ2-stannane
CID 174712145
N,N-dimethylaniline;phenylmethanamine
CID 159620878
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 7567
[3-(dimethylamino)phenyl]methanethiol
CID 83792343
4-dinaphthalen-2-ylphosphanyl-N,N-dimethylaniline
CID 141200555
[5-(diphenylphosphanylmethyl)-3-pyridinyl]methyl-diphenylphosphane
CID 15763240
4-(aminomethyl)-N,N-dimethylaniline;methane;dihydrochloride
CID 123134602
4-[[3-(aminomethyl)phenyl]diazenyl]-N,N-dimethylaniline
CID 88745974
4-[[[3-(azidomethyl)phenyl]methyl-methylamino]methyl]-N,N-dimethylaniline
CID 53231787

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline (CID 10985623) is 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline is CN(C)c1ccc(P(Cc2cccc(CP(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline?
The InChIKey is POTIGEYFTGQQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4P2/c1-41(2)33-12-20-37(21-13-33)45(38-22-14-34(15-23-38)42(3)4)29-31-10-9-11-32(28-31)30-46(39-24-16-35(17-25-39)43(5)6)40-26-18-36(19-27-40)44(7)8/h9-28H,29-30H2,1-8H3.
What are the key properties of 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline?
4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline has a molecular weight of 646.80 g/mol, XLogP of 7.22, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[bis[4-(dimethylamino)phenyl]phosphanylmethyl]phenyl]methyl-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline is sourced from PubChem (CID 10985623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).