(3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

C31H38N5P — CID 25334015

IUPAC(3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@]1(=Nc2cccc(C)c2C)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1
InChIInChI=1S/C31H38N5P/c1-8-35(9-2)37(33-27-20-15-16-23(3)24(27)4)29(22-32-36(37)25-17-11-10-12-18-25)30-31(5,6)26-19-13-14-21-28(26)34(30)7/h10-22H,8-9H2,1-7H3/b30-29+/t37-/m1/s1
InChIKeyVZOYQCDUUUFGED-YAJVGSDYSA-N
MW511.65 g/mol
LogP8.45
Rot. Bonds5

About (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

(3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 25334015) has the molecular formula C31H38N5P and a molecular weight of 511.65 g/mol. Its IUPAC name is (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

Compound Name(3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
PubChem CID25334015
Molecular FormulaC31H38N5P
Molecular Weight511.65 g/mol
Exact Mass511.29
IUPAC Name(3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@]1(=Nc2cccc(C)c2C)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1
InChIInChI=1S/C31H38N5P/c1-8-35(9-2)37(33-27-20-15-16-23(3)24(27)4)29(22-32-36(37)25-17-11-10-12-18-25)30-31(5,6)26-19-13-14-21-28(26)34(30)7/h10-22H,8-9H2,1-7H3/b30-29+/t37-/m1/s1
InChIKeyVZOYQCDUUUFGED-YAJVGSDYSA-N
XLogP8.45
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25333938
N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 4113720
N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 3526838
(3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 39923499
(3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25334027
(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 11913499
(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25318604
(3S,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25318607
3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 4593007
(3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
CID 11913566
(4Z)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphole 3-oxide
CID 2317389
(3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
CID 11864773

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The IUPAC name of (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 25334015) is (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.
What is the SMILES notation for (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The canonical SMILES for (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CCN(CC)[P@]1(=Nc2cccc(C)c2C)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1.
What is the InChIKey of (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The InChIKey is VZOYQCDUUUFGED-YAJVGSDYSA-N. The full InChI is InChI=1S/C31H38N5P/c1-8-35(9-2)37(33-27-20-15-16-23(3)24(27)4)29(22-32-36(37)25-17-11-10-12-18-25)30-31(5,6)26-19-13-14-21-28(26)34(30)7/h10-22H,8-9H2,1-7H3/b30-29+/t37-/m1/s1.
What are the key properties of (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
(3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 511.65 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 25334015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).