2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile

C50H32N8 — CID 141291986

IUPAC2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile
SMILESN#CC(C#N)C1c2[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)C=C3)C1C(C#N)C#N
InChIInChI=1S/C50H32N8/c51-27-35(28-52)47-48(36(29-53)30-54)50-46(34-19-11-4-12-20-34)42-26-24-40(57-42)44(32-15-7-2-8-16-32)38-22-21-37(55-38)43(31-13-5-1-6-14-31)39-23-25-41(56-39)45(49(47)58-50)33-17-9-3-10-18-33/h1-26,35-36,47-48,55,58H/b43-39-,44-40-,49-45-,50-46-
InChIKeyXDPTWNDIVXNVFV-VFWVJJSPSA-N
MW744.86 g/mol
LogP11.24
Rot. Bonds6

About 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile

2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile (PubChem CID 141291986) has the molecular formula C50H32N8 and a molecular weight of 744.86 g/mol. Its IUPAC name is 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile
PubChem CID141291986
Molecular FormulaC50H32N8
Molecular Weight744.86 g/mol
Exact Mass744.27
IUPAC Name2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile
SMILESN#CC(C#N)C1c2[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)C=C3)C1C(C#N)C#N
InChIInChI=1S/C50H32N8/c51-27-35(28-52)47-48(36(29-53)30-54)50-46(34-19-11-4-12-20-34)42-26-24-40(57-42)44(32-15-7-2-8-16-32)38-22-21-37(55-38)43(31-13-5-1-6-14-31)39-23-25-41(56-39)45(49(47)58-50)33-17-9-3-10-18-33/h1-26,35-36,47-48,55,58H/b43-39-,44-40-,49-45-,50-46-
InChIKeyXDPTWNDIVXNVFV-VFWVJJSPSA-N
XLogP11.24
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.86
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile with MolForge

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Related Compounds

(2R,3S)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2,3-diol
CID 136715659
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin
CID 135870605
(19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile
CID 11966846
2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 100928996
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate
CID 10843089
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 10653904

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile (CID 141291986) is 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile is N#CC(C#N)C1c2[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)C=C3)C1C(C#N)C#N.
What is the InChIKey of 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile?
The InChIKey is XDPTWNDIVXNVFV-VFWVJJSPSA-N. The full InChI is InChI=1S/C50H32N8/c51-27-35(28-52)47-48(36(29-53)30-54)50-46(34-19-11-4-12-20-34)42-26-24-40(57-42)44(32-15-7-2-8-16-32)38-22-21-37(55-38)43(31-13-5-1-6-14-31)39-23-25-41(56-39)45(49(47)58-50)33-17-9-3-10-18-33/h1-26,35-36,47-48,55,58H/b43-39-,44-40-,49-45-,50-46-.
What are the key properties of 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile?
2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile has a molecular weight of 744.86 g/mol, XLogP of 11.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile is sourced from PubChem (CID 141291986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).