4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile

C58H41N7O4 — CID 123366072

IUPAC4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)c3ccc([nH]3)C(c3ccc(C#N)cc3)=c3ccc([nH]3)=C(c3ccc(OC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C58H41N7O4/c1-60-40-18-12-37(13-19-40)54-47-26-30-50(63-47)55(38-14-20-41(68-2)21-15-38)49-28-24-45(61-49)53(36-10-8-35(34-59)9-11-36)46-25-29-51(62-46)56(52-31-27-48(54)64-52)39-16-22-42(23-17-39)69-33-5-32-65-57(66)43-6-3-4-7-44(43)58(65)67/h3-4,6-31,61-64H,5,32-33H2,2H3
InChIKeyFZRAHSTXSLJBHO-UHFFFAOYSA-N
MW900.01 g/mol
LogP7.80
Rot. Bonds10

About 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile

4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile (PubChem CID 123366072) has the molecular formula C58H41N7O4 and a molecular weight of 900.01 g/mol. Its IUPAC name is 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile
PubChem CID123366072
Molecular FormulaC58H41N7O4
Molecular Weight900.01 g/mol
Exact Mass899.32
IUPAC Name4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)c3ccc([nH]3)C(c3ccc(C#N)cc3)=c3ccc([nH]3)=C(c3ccc(OC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C58H41N7O4/c1-60-40-18-12-37(13-19-40)54-47-26-30-50(63-47)55(38-14-20-41(68-2)21-15-38)49-28-24-45(61-49)53(36-10-8-35(34-59)9-11-36)46-25-29-51(62-46)56(52-31-27-48(54)64-52)39-16-22-42(23-17-39)69-33-5-32-65-57(66)43-6-3-4-7-44(43)58(65)67/h3-4,6-31,61-64H,5,32-33H2,2H3
InChIKeyFZRAHSTXSLJBHO-UHFFFAOYSA-N
XLogP7.80
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.01
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The IUPAC name of 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile (CID 123366072) is 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile.
What is the SMILES notation for 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The canonical SMILES for 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile is [C-]#[N+]c1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)c3ccc([nH]3)C(c3ccc(C#N)cc3)=c3ccc([nH]3)=C(c3ccc(OC)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The InChIKey is FZRAHSTXSLJBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N7O4/c1-60-40-18-12-37(13-19-40)54-47-26-30-50(63-47)55(38-14-20-41(68-2)21-15-38)49-28-24-45(61-49)53(36-10-8-35(34-59)9-11-36)46-25-29-51(62-46)56(52-31-27-48(54)64-52)39-16-22-42(23-17-39)69-33-5-32-65-57(66)43-6-3-4-7-44(43)58(65)67/h3-4,6-31,61-64H,5,32-33H2,2H3.
What are the key properties of 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile has a molecular weight of 900.01 g/mol, XLogP of 7.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-20-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 123366072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).