4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile

C50H39N7O2 — CID 123617430

IUPAC4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc([nH]3)C(c3ccc(OCCCN)cc3)=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C50H39N7O2/c1-58-37-15-11-35(12-16-37)49-43-23-19-39(54-43)47(33-7-3-31(29-52)4-8-33)41-21-25-45(56-41)50(36-13-17-38(18-14-36)59-28-2-27-51)46-26-22-42(57-46)48(40-20-24-44(49)55-40)34-9-5-32(30-53)6-10-34/h3-26,54-57H,2,27-28,51H2,1H3
InChIKeyFARXWOIPRKWHAV-UHFFFAOYSA-N
MW769.91 g/mol
LogP5.78
Rot. Bonds9

About 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile

4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile (PubChem CID 123617430) has the molecular formula C50H39N7O2 and a molecular weight of 769.91 g/mol. Its IUPAC name is 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile
PubChem CID123617430
Molecular FormulaC50H39N7O2
Molecular Weight769.91 g/mol
Exact Mass769.32
IUPAC Name4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc([nH]3)C(c3ccc(OCCCN)cc3)=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C50H39N7O2/c1-58-37-15-11-35(12-16-37)49-43-23-19-39(54-43)47(33-7-3-31(29-52)4-8-33)41-21-25-45(56-41)50(36-13-17-38(18-14-36)59-28-2-27-51)46-26-22-42(57-46)48(40-20-24-44(49)55-40)34-9-5-32(30-53)6-10-34/h3-26,54-57H,2,27-28,51H2,1H3
InChIKeyFARXWOIPRKWHAV-UHFFFAOYSA-N
XLogP5.78
TPSA155.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
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CID 71373025
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
8-(4-methoxyphenoxy)octan-1-amine
CID 90318886
4-(6-butoxynaphthalen-2-yl)benzonitrile
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3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463568
4-[2-(2-aminoethylamino)ethoxy]benzonitrile
CID 69276381
12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol
CID 91595259
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzonitrile
CID 54399671

Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The IUPAC name of 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile (CID 123617430) is 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile.
What is the SMILES notation for 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The canonical SMILES for 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile is COc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc([nH]3)C(c3ccc(OCCCN)cc3)=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The InChIKey is FARXWOIPRKWHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N7O2/c1-58-37-15-11-35(12-16-37)49-43-23-19-39(54-43)47(33-7-3-31(29-52)4-8-33)41-21-25-45(56-41)50(36-13-17-38(18-14-36)59-28-2-27-51)46-26-22-42(57-46)48(40-20-24-44(49)55-40)34-9-5-32(30-53)6-10-34/h3-26,54-57H,2,27-28,51H2,1H3.
What are the key properties of 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile has a molecular weight of 769.91 g/mol, XLogP of 5.78, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-(3-aminopropoxy)phenyl]-15-(4-cyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 123617430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).