2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile

C54H40N8O4 — CID 100928996

IUPAC2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)[C@H](C(C#N)C#N)[C@H]4C(C#N)C#N)C=C3)c1
InChIInChI=1S/C54H40N8O4/c1-63-37-13-5-9-31(23-37)47-41-17-18-42(59-41)48(32-10-6-14-38(24-32)64-2)44-20-22-46(61-44)50(34-12-8-16-40(26-34)66-4)54-52(36(29-57)30-58)51(35(27-55)28-56)53(62-54)49(45-21-19-43(47)60-45)33-11-7-15-39(25-33)65-3/h5-26,35-36,51-52,60-61H,1-4H3/b47-41-,47-43-,48-42-,48-44-,49-45-,50-46-,53-49-,54-50-/t51-,52-/m1/s1
InChIKeyLUKXHEXAQFEMJS-BCHFCPBGSA-N
MW864.97 g/mol
LogP11.38
Rot. Bonds10

About 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile

2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile (PubChem CID 100928996) has the molecular formula C54H40N8O4 and a molecular weight of 864.97 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
PubChem CID100928996
Molecular FormulaC54H40N8O4
Molecular Weight864.97 g/mol
Exact Mass864.32
IUPAC Name2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)[C@H](C(C#N)C#N)[C@H]4C(C#N)C#N)C=C3)c1
InChIInChI=1S/C54H40N8O4/c1-63-37-13-5-9-31(23-37)47-41-17-18-42(59-41)48(32-10-6-14-38(24-32)64-2)44-20-22-46(61-44)50(34-12-8-16-40(26-34)66-4)54-52(36(29-57)30-58)51(35(27-55)28-56)53(62-54)49(45-21-19-43(47)60-45)33-11-7-15-39(25-33)65-3/h5-26,35-36,51-52,60-61H,1-4H3/b47-41-,47-43-,48-42-,48-44-,49-45-,50-46-,53-49-,54-50-/t51-,52-/m1/s1
InChIKeyLUKXHEXAQFEMJS-BCHFCPBGSA-N
XLogP11.38
TPSA189.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.97
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 10653904
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704
2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile
CID 141291986
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
2,7,12,17-tetrakis(3-methoxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
CID 10169253
2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol
CID 89408604
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 71747612
2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
CID 135493183
5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135480454
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 136738928

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?
The IUPAC name of 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile (CID 100928996) is 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile.
What is the SMILES notation for 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?
The canonical SMILES for 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile is COc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)[C@H](C(C#N)C#N)[C@H]4C(C#N)C#N)C=C3)c1.
What is the InChIKey of 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?
The InChIKey is LUKXHEXAQFEMJS-BCHFCPBGSA-N. The full InChI is InChI=1S/C54H40N8O4/c1-63-37-13-5-9-31(23-37)47-41-17-18-42(59-41)48(32-10-6-14-38(24-32)64-2)44-20-22-46(61-44)50(34-12-8-16-40(26-34)66-4)54-52(36(29-57)30-58)51(35(27-55)28-56)53(62-54)49(45-21-19-43(47)60-45)33-11-7-15-39(25-33)65-3/h5-26,35-36,51-52,60-61H,1-4H3/b47-41-,47-43-,48-42-,48-44-,49-45-,50-46-,53-49-,54-50-/t51-,52-/m1/s1.
What are the key properties of 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?
2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile has a molecular weight of 864.97 g/mol, XLogP of 11.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile is sourced from PubChem (CID 100928996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).