3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile

C48H32N6 — CID 136776317

IUPAC3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
SMILESCc1ccc(-c2c3nc(c(-c4cccc(C#N)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5cccc(C#N)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H32N6/c1-29-9-13-33(14-10-29)45-37-17-21-41(51-37)47(35-7-3-5-31(25-35)27-49)43-23-19-39(53-43)46(34-15-11-30(2)12-16-34)40-20-24-44(54-40)48(42-22-18-38(45)52-42)36-8-4-6-32(26-36)28-50/h3-26,51,54H,1-2H3/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-
InChIKeyRYSOPEHBURIXEU-ZNSTUQKDSA-N
MW692.83 g/mol
LogP11.68
Rot. Bonds4

About 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile

3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile (PubChem CID 136776317) has the molecular formula C48H32N6 and a molecular weight of 692.83 g/mol. Its IUPAC name is 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
PubChem CID136776317
Molecular FormulaC48H32N6
Molecular Weight692.83 g/mol
Exact Mass692.27
IUPAC Name3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
SMILESCc1ccc(-c2c3nc(c(-c4cccc(C#N)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5cccc(C#N)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H32N6/c1-29-9-13-33(14-10-29)45-37-17-21-41(51-37)47(35-7-3-5-31(25-35)27-49)43-23-19-39(53-43)46(34-15-11-30(2)12-16-34)40-20-24-44(54-40)48(42-22-18-38(45)52-42)36-8-4-6-32(26-36)28-50/h3-26,51,54H,1-2H3/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-
InChIKeyRYSOPEHBURIXEU-ZNSTUQKDSA-N
XLogP11.68
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
CID 175086451
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea
CID 177436107
5,10,15-tris(4-methylphenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 135590703
4-[2,7,17-tris(4-cyanophenyl)-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-undecaen-12-yl]benzonitrile
CID 135476636
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315

Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The IUPAC name of 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile (CID 136776317) is 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile.
What is the SMILES notation for 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The canonical SMILES for 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile is Cc1ccc(-c2c3nc(c(-c4cccc(C#N)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5cccc(C#N)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The InChIKey is RYSOPEHBURIXEU-ZNSTUQKDSA-N. The full InChI is InChI=1S/C48H32N6/c1-29-9-13-33(14-10-29)45-37-17-21-41(51-37)47(35-7-3-5-31(25-35)27-49)43-23-19-39(53-43)46(34-15-11-30(2)12-16-34)40-20-24-44(54-40)48(42-22-18-38(45)52-42)36-8-4-6-32(26-36)28-50/h3-26,51,54H,1-2H3/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-.
What are the key properties of 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile has a molecular weight of 692.83 g/mol, XLogP of 11.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 136776317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).