(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane

C36H41N4OPS — CID 6034790

IUPAC(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
SMILESCCOc1c(P(=S)(/C=C2\N(C)c3ccccc3C2(C)C)/C=C2/N(C)c3ccccc3C2(C)C)c(C)nn1-c1ccccc1
InChIInChI=1S/C36H41N4OPS/c1-9-41-34-33(25(2)37-40(34)26-17-11-10-12-18-26)42(43,23-31-35(3,4)27-19-13-15-21-29(27)38(31)7)24-32-36(5,6)28-20-14-16-22-30(28)39(32)8/h10-24H,9H2,1-8H3/b31-23-,32-24+
InChIKeyWTULBLUBQYECGS-FNKNYVMZSA-N
MW608.79 g/mol
LogP8.22
Rot. Bonds6

About (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane

(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane (PubChem CID 6034790) has the molecular formula C36H41N4OPS and a molecular weight of 608.79 g/mol. Its IUPAC name is (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane.

Molecular Properties

Compound Name(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
PubChem CID6034790
Molecular FormulaC36H41N4OPS
Molecular Weight608.79 g/mol
Exact Mass608.27
IUPAC Name(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
SMILESCCOc1c(P(=S)(/C=C2\N(C)c3ccccc3C2(C)C)/C=C2/N(C)c3ccccc3C2(C)C)c(C)nn1-c1ccccc1
InChIInChI=1S/C36H41N4OPS/c1-9-41-34-33(25(2)37-40(34)26-17-11-10-12-18-26)42(43,23-31-35(3,4)27-19-13-15-21-29(27)38(31)7)24-32-36(5,6)28-20-14-16-22-30(28)39(32)8/h10-24H,9H2,1-8H3/b31-23-,32-24+
InChIKeyWTULBLUBQYECGS-FNKNYVMZSA-N
XLogP8.22
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?
The IUPAC name of (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane (CID 6034790) is (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane.
What is the SMILES notation for (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?
The canonical SMILES for (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane is CCOc1c(P(=S)(/C=C2\N(C)c3ccccc3C2(C)C)/C=C2/N(C)c3ccccc3C2(C)C)c(C)nn1-c1ccccc1.
What is the InChIKey of (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?
The InChIKey is WTULBLUBQYECGS-FNKNYVMZSA-N. The full InChI is InChI=1S/C36H41N4OPS/c1-9-41-34-33(25(2)37-40(34)26-17-11-10-12-18-26)42(43,23-31-35(3,4)27-19-13-15-21-29(27)38(31)7)24-32-36(5,6)28-20-14-16-22-30(28)39(32)8/h10-24H,9H2,1-8H3/b31-23-,32-24+.
What are the key properties of (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?
(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane has a molecular weight of 608.79 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane is sourced from PubChem (CID 6034790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).