2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile

C46H24N12 — CID 136802543

IUPAC2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2nc(cc3ccc([nH]3)/c(=c3\c4nc(cc5ccc([nH]5)c(=C(C#N)C#N)c5nc(cc6ccc3[nH]6)C=C5)C=C4)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C46H24N12/c47-21-25(22-48)43-35-9-1-27(51-35)17-31-5-13-39(55-31)45(40-14-6-32(56-40)18-28-2-10-36(43)52-28)46-41-15-7-33(57-41)19-29-3-11-37(53-29)44(26(23-49)24-50)38-12-4-30(54-38)20-34-8-16-42(46)58-34/h1-20,51,53,56,58H/b28-18-,30-20-,31-17-,33-19-,46-45+
InChIKeyLRQYKZDTMUKFEH-AXLWCHHYSA-N
MW744.78 g/mol
LogP7.31
Rot. Bonds

About 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile

2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile (PubChem CID 136802543) has the molecular formula C46H24N12 and a molecular weight of 744.78 g/mol. Its IUPAC name is 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile
PubChem CID136802543
Molecular FormulaC46H24N12
Molecular Weight744.78 g/mol
Exact Mass744.22
IUPAC Name2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2nc(cc3ccc([nH]3)/c(=c3\c4nc(cc5ccc([nH]5)c(=C(C#N)C#N)c5nc(cc6ccc3[nH]6)C=C5)C=C4)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C46H24N12/c47-21-25(22-48)43-35-9-1-27(51-35)17-31-5-13-39(55-31)45(40-14-6-32(56-40)18-28-2-10-36(43)52-28)46-41-15-7-33(57-41)19-29-3-11-37(53-29)44(26(23-49)24-50)38-12-4-30(54-38)20-34-8-16-42(46)58-34/h1-20,51,53,56,58H/b28-18-,30-20-,31-17-,33-19-,46-45+
InChIKeyLRQYKZDTMUKFEH-AXLWCHHYSA-N
XLogP7.31
TPSA209.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.78
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

23,24-dihydro-21H-porphyrin-5-one
CID 66692742
(15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol
CID 136825706
10,20-dimethyl-21,22-dihydroporphyrin
CID 173103171
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-iodo-21,22-dihydroporphyrin
CID 173057969
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
22,23-dihydro-21H-corrin;5,10,15,20,21,22,23,24-octahydroporphyrin
CID 158967955
2,12,17,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207
2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile
CID 102360241
2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid
CID 173483678
5-[8-(21,23-dihydroporphyrin-5-yl)biphenylen-1-yl]-21,23-dihydroporphyrin
CID 137270214
15-methyl-21,22-dihydroporphyrin
CID 58018116

Frequently Asked Questions

What is the IUPAC name of 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile?
The IUPAC name of 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile (CID 136802543) is 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile is N#CC(C#N)=c1c2nc(cc3ccc([nH]3)/c(=c3\c4nc(cc5ccc([nH]5)c(=C(C#N)C#N)c5nc(cc6ccc3[nH]6)C=C5)C=C4)c3nc(cc4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile?
The InChIKey is LRQYKZDTMUKFEH-AXLWCHHYSA-N. The full InChI is InChI=1S/C46H24N12/c47-21-25(22-48)43-35-9-1-27(51-35)17-31-5-13-39(55-31)45(40-14-6-32(56-40)18-28-2-10-36(43)52-28)46-41-15-7-33(57-41)19-29-3-11-37(53-29)44(26(23-49)24-50)38-12-4-30(54-38)20-34-8-16-42(46)58-34/h1-20,51,53,56,58H/b28-18-,30-20-,31-17-,33-19-,46-45+.
What are the key properties of 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile?
2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile has a molecular weight of 744.78 g/mol, XLogP of 7.31, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15E)-15-[15-(dicyanomethylidene)-21,23-dihydroporphyrin-5-ylidene]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile is sourced from PubChem (CID 136802543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).