4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile

C47H22F5N7 — CID 136814732

IUPAC4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H22F5N7/c48-43-42(44(49)46(51)47(52)45(43)50)41-36-19-17-34(58-36)39(28-9-3-25(22-54)4-10-28)32-15-13-30(56-32)38(27-7-1-24(21-53)2-8-27)31-14-16-33(57-31)40(35-18-20-37(41)59-35)29-11-5-26(23-55)6-12-29/h1-20,56,59H/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36+,41-37+
InChIKeyOLDNHTJSODGEMO-GZYNPNTOSA-N
MW779.73 g/mol
LogP11.63
Rot. Bonds4

About 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile

4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile (PubChem CID 136814732) has the molecular formula C47H22F5N7 and a molecular weight of 779.73 g/mol. Its IUPAC name is 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
PubChem CID136814732
Molecular FormulaC47H22F5N7
Molecular Weight779.73 g/mol
Exact Mass779.19
IUPAC Name4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H22F5N7/c48-43-42(44(49)46(51)47(52)45(43)50)41-36-19-17-34(58-36)39(28-9-3-25(22-54)4-10-28)32-15-13-30(56-32)38(27-7-1-24(21-53)2-8-27)31-14-16-33(57-31)40(35-18-20-37(41)59-35)29-11-5-26(23-55)6-12-29/h1-20,56,59H/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36+,41-37+
InChIKeyOLDNHTJSODGEMO-GZYNPNTOSA-N
XLogP11.63
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.73
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile
CID 136859879
4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
CID 175086451
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
CID 135481097
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
CID 102436825
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325
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
4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide
CID 137275788
4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136915978

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The IUPAC name of 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile (CID 136814732) is 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile.
What is the SMILES notation for 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The canonical SMILES for 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile is N#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The InChIKey is OLDNHTJSODGEMO-GZYNPNTOSA-N. The full InChI is InChI=1S/C47H22F5N7/c48-43-42(44(49)46(51)47(52)45(43)50)41-36-19-17-34(58-36)39(28-9-3-25(22-54)4-10-28)32-15-13-30(56-32)38(27-7-1-24(21-53)2-8-27)31-14-16-33(57-31)40(35-18-20-37(41)59-35)29-11-5-26(23-55)6-12-29/h1-20,56,59H/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36+,41-37+.
What are the key properties of 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile has a molecular weight of 779.73 g/mol, XLogP of 11.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 136814732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).