N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline

C39H49N2P — CID 5242446

IUPACN-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline
SMILESCC(=CP(=Nc1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C39H49N2P/c1-27(2)34-22-16-23-35(28(3)4)38(34)40-31(9)26-42(32-18-12-10-13-19-32,33-20-14-11-15-21-33)41-39-36(29(5)6)24-17-25-37(39)30(7)8/h10-30,40H,1-9H3
InChIKeyOPWIMBODSCHBAR-UHFFFAOYSA-N
MW576.81 g/mol
LogP11.64
Rot. Bonds10

About N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline

N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline (PubChem CID 5242446) has the molecular formula C39H49N2P and a molecular weight of 576.81 g/mol. Its IUPAC name is N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline
PubChem CID5242446
Molecular FormulaC39H49N2P
Molecular Weight576.81 g/mol
Exact Mass576.36
IUPAC NameN-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline
SMILESCC(=CP(=Nc1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C39H49N2P/c1-27(2)34-22-16-23-35(28(3)4)38(34)40-31(9)26-42(32-18-12-10-13-19-32,33-20-14-11-15-21-33)41-39-36(29(5)6)24-17-25-37(39)30(7)8/h10-30,40H,1-9H3
InChIKeyOPWIMBODSCHBAR-UHFFFAOYSA-N
XLogP11.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 511.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[2,6-di(propan-2-yl)anilino]prop-1-enyl]-triphenylphosphanium
CID 87626126
(E)-2-N,4-N-bis[2,6-di(propan-2-yl)phenyl]pent-2-ene-2,4-diamine
CID 12981045
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
2-methyl-N-[(Z)-4-(2-methyl-6-propan-2-ylphenyl)iminopent-2-en-2-yl]-6-propan-2-ylaniline
CID 101126797
[2,6-di(propan-2-yl)phenyl]imino-[6-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-lambda5-phosphanyl]-2-pyridinyl]-diphenyl-lambda5-phosphane
CID 15899198
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-phenylphosphinic acid
CID 19764426
N,N-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 67447227
1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
CID 162408249
N-diphenylphosphoryl-2,6-di(propan-2-yl)aniline
CID 102170611
N-(1-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 102155026

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline (CID 5242446) is N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline is CC(=CP(=Nc1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline?
The InChIKey is OPWIMBODSCHBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N2P/c1-27(2)34-22-16-23-35(28(3)4)38(34)40-31(9)26-42(32-18-12-10-13-19-32,33-20-14-11-15-21-33)41-39-36(29(5)6)24-17-25-37(39)30(7)8/h10-30,40H,1-9H3.
What are the key properties of N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline?
N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline has a molecular weight of 576.81 g/mol, XLogP of 11.64, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 5242446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).