(4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine

C26H27N4PS — CID 2317394

IUPAC(4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
SMILESCc1ccc(NP2(=S)/C(=C3/N(C)c4ccccc4C3(C)C)C=NN2c2ccccc2)cc1
InChIInChI=1S/C26H27N4PS/c1-19-14-16-20(17-15-19)28-31(32)24(18-27-30(31)21-10-6-5-7-11-21)25-26(2,3)22-12-8-9-13-23(22)29(25)4/h5-18H,1-4H3,(H,28,32)/b25-24+
InChIKeyATXIPDQHIDMOHD-OCOZRVBESA-N
MW458.57 g/mol
LogP6.86
Rot. Bonds3

About (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine

(4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine (PubChem CID 2317394) has the molecular formula C26H27N4PS and a molecular weight of 458.57 g/mol. Its IUPAC name is (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine.

Molecular Properties

Compound Name(4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
PubChem CID2317394
Molecular FormulaC26H27N4PS
Molecular Weight458.57 g/mol
Exact Mass458.17
IUPAC Name(4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
SMILESCc1ccc(NP2(=S)/C(=C3/N(C)c4ccccc4C3(C)C)C=NN2c2ccccc2)cc1
InChIInChI=1S/C26H27N4PS/c1-19-14-16-20(17-15-19)28-31(32)24(18-27-30(31)21-10-6-5-7-11-21)25-26(2,3)22-12-8-9-13-23(22)29(25)4/h5-18H,1-4H3,(H,28,32)/b25-24+
InChIKeyATXIPDQHIDMOHD-OCOZRVBESA-N
XLogP6.86
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 3526838
N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 5051120
(3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
CID 11913566
(4Z)-2-methyl-3-oxo-N-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 2317458
4-[(3S,4E)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
CID 11865122
(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
(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 11913499
(5Z)-N-(2,5-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine
CID 2324029
(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
4-[2-methyl-3-(4-methylphenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
CID 5202110
4-[2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-yl]morpholine
CID 3298463

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine?
The IUPAC name of (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine (CID 2317394) is (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine.
What is the SMILES notation for (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine?
The canonical SMILES for (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine is Cc1ccc(NP2(=S)/C(=C3/N(C)c4ccccc4C3(C)C)C=NN2c2ccccc2)cc1.
What is the InChIKey of (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine?
The InChIKey is ATXIPDQHIDMOHD-OCOZRVBESA-N. The full InChI is InChI=1S/C26H27N4PS/c1-19-14-16-20(17-15-19)28-31(32)24(18-27-30(31)21-10-6-5-7-11-21)25-26(2,3)22-12-8-9-13-23(22)29(25)4/h5-18H,1-4H3,(H,28,32)/b25-24+.
What are the key properties of (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine?
(4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine has a molecular weight of 458.57 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine is sourced from PubChem (CID 2317394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).