4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile

C32H14F5IN5P5 — CID 174147947

IUPAC4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile
SMILESCc1c(P)c(C#N)c(F)c(F)c1C(C#N)=C1C(=C(C#N)c2c(C)c(I)c(C#N)c(F)c2P)C1=C(C#P)c1c(P)c(F)c(C#N)c(F)c1P
InChIInChI=1S/C32H14F5IN5P5/c1-9-18(30(46)26(36)14(6-42)28(9)38)12(4-40)20-19(11(3-39)17-10(2)29(45)15(7-43)23(33)27(17)37)21(20)16(8-44)22-31(47)24(34)13(5-41)25(35)32(22)48/h45-48H2,1-2H3
InChIKeyQQZNFUUQYJLZOJ-UHFFFAOYSA-N
MW845.26 g/mol
LogP6.31
Rot. Bonds3

About 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile

4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile (PubChem CID 174147947) has the molecular formula C32H14F5IN5P5 and a molecular weight of 845.26 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile
PubChem CID174147947
Molecular FormulaC32H14F5IN5P5
Molecular Weight845.26 g/mol
Exact Mass844.89
IUPAC Name4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile
SMILESCc1c(P)c(C#N)c(F)c(F)c1C(C#N)=C1C(=C(C#N)c2c(C)c(I)c(C#N)c(F)c2P)C1=C(C#P)c1c(P)c(F)c(C#N)c(F)c1P
InChIInChI=1S/C32H14F5IN5P5/c1-9-18(30(46)26(36)14(6-42)28(9)38)12(4-40)20-19(11(3-39)17-10(2)29(45)15(7-43)23(33)27(17)37)21(20)16(8-44)22-31(47)24(34)13(5-41)25(35)32(22)48/h45-48H2,1-2H3
InChIKeyQQZNFUUQYJLZOJ-UHFFFAOYSA-N
XLogP6.31
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile?
The IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile (CID 174147947) is 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile.
What is the SMILES notation for 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile?
The canonical SMILES for 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile is Cc1c(P)c(C#N)c(F)c(F)c1C(C#N)=C1C(=C(C#N)c2c(C)c(I)c(C#N)c(F)c2P)C1=C(C#P)c1c(P)c(F)c(C#N)c(F)c1P.
What is the InChIKey of 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile?
The InChIKey is QQZNFUUQYJLZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14F5IN5P5/c1-9-18(30(46)26(36)14(6-42)28(9)38)12(4-40)20-19(11(3-39)17-10(2)29(45)15(7-43)23(33)27(17)37)21(20)16(8-44)22-31(47)24(34)13(5-41)25(35)32(22)48/h45-48H2,1-2H3.
What are the key properties of 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile?
4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile has a molecular weight of 845.26 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile is sourced from PubChem (CID 174147947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).