2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile

C51H41N5O — CID 139213613

IUPAC2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C51H41N5O/c1-51(2,33-52)31-12-32-57-38-21-19-37(20-22-38)50-45-29-27-43(55-45)48(35-15-8-4-9-16-35)41-25-23-39(53-41)47(34-13-6-3-7-14-34)40-24-26-42(54-40)49(36-17-10-5-11-18-36)44-28-30-46(50)56-44/h3-11,13-30,53,56H,12,31-32H2,1-2H3/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
InChIKeyBBOLZGHVLITLIT-VZQFQVGISA-N
MW739.92 g/mol
LogP13.03
Rot. Bonds9

About 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile

2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile (PubChem CID 139213613) has the molecular formula C51H41N5O and a molecular weight of 739.92 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile
PubChem CID139213613
Molecular FormulaC51H41N5O
Molecular Weight739.92 g/mol
Exact Mass739.33
IUPAC Name2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C51H41N5O/c1-51(2,33-52)31-12-32-57-38-21-19-37(20-22-38)50-45-29-27-43(55-45)48(35-15-8-4-9-16-35)41-25-23-39(53-41)47(34-13-6-3-7-14-34)40-24-26-42(54-40)49(36-17-10-5-11-18-36)44-28-30-46(50)56-44/h3-11,13-30,53,56H,12,31-32H2,1-2H3/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
InChIKeyBBOLZGHVLITLIT-VZQFQVGISA-N
XLogP13.03
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 513.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-Tetrakis(4-hydroxyphenyl)porphyrin
CID 135438030
4-(10,15,20-Triphenylporphyrin-5-yl)phenol
CID 135524769
Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
5,15-bis-(3-Methoxy-phenyl)-porphyrin
CID 135503060
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
2-[2,3,5,6-Tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135960762
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
5-(3-Methoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 135438562
5-(3-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135503083
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
2-[3-[10,15,20-Tris[3-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135923710

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile (CID 139213613) is 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile is CC(C)(C#N)CCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile?
The InChIKey is BBOLZGHVLITLIT-VZQFQVGISA-N. The full InChI is InChI=1S/C51H41N5O/c1-51(2,33-52)31-12-32-57-38-21-19-37(20-22-38)50-45-29-27-43(55-45)48(35-15-8-4-9-16-35)41-25-23-39(53-41)47(34-13-6-3-7-14-34)40-24-26-42(54-40)49(36-17-10-5-11-18-36)44-28-30-46(50)56-44/h3-11,13-30,53,56H,12,31-32H2,1-2H3/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-.
What are the key properties of 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile?
2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile has a molecular weight of 739.92 g/mol, XLogP of 13.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile is sourced from PubChem (CID 139213613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).