4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile

C68H46N8O6 — CID 58012913

IUPAC4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2c3nc(c(-c4ccc(OCCCN5C(=O)c6ccccc6C5=O)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(OCCCN6C(=O)c7ccccc7C6=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C68H46N8O6/c1-70-46-22-16-43(17-23-46)62-55-30-34-59(73-55)63(44-18-24-47(25-19-44)81-38-6-36-75-65(77)49-8-2-3-9-50(49)66(75)78)57-32-28-53(71-57)61(42-14-12-41(40-69)13-15-42)54-29-33-58(72-54)64(60-35-31-56(62)74-60)45-20-26-48(27-21-45)82-39-7-37-76-67(79)51-10-4-5-11-52(51)68(76)80/h2-5,8-35,71,74H,6-7,36-39H2/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-
InChIKeyQTRJTATXJALBSE-AJIYHSCXSA-N
MW1071.17 g/mol
LogP13.88
Rot. Bonds14

About 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile

4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile (PubChem CID 58012913) has the molecular formula C68H46N8O6 and a molecular weight of 1071.17 g/mol. Its IUPAC name is 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
PubChem CID58012913
Molecular FormulaC68H46N8O6
Molecular Weight1071.17 g/mol
Exact Mass1070.35
IUPAC Name4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2c3nc(c(-c4ccc(OCCCN5C(=O)c6ccccc6C5=O)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(OCCCN6C(=O)c7ccccc7C6=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C68H46N8O6/c1-70-46-22-16-43(17-23-46)62-55-30-34-59(73-55)63(44-18-24-47(25-19-44)81-38-6-36-75-65(77)49-8-2-3-9-50(49)66(75)78)57-32-28-53(71-57)61(42-14-12-41(40-69)13-15-42)54-29-33-58(72-54)64(60-35-31-56(62)74-60)45-20-26-48(27-21-45)82-39-7-37-76-67(79)51-10-4-5-11-52(51)68(76)80/h2-5,8-35,71,74H,6-7,36-39H2/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-
InChIKeyQTRJTATXJALBSE-AJIYHSCXSA-N
XLogP13.88
TPSA178.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.17
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The IUPAC name of 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile (CID 58012913) is 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile.
What is the SMILES notation for 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The canonical SMILES for 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile is [C-]#[N+]c1ccc(-c2c3nc(c(-c4ccc(OCCCN5C(=O)c6ccccc6C5=O)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(OCCCN6C(=O)c7ccccc7C6=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
The InChIKey is QTRJTATXJALBSE-AJIYHSCXSA-N. The full InChI is InChI=1S/C68H46N8O6/c1-70-46-22-16-43(17-23-46)62-55-30-34-59(73-55)63(44-18-24-47(25-19-44)81-38-6-36-75-65(77)49-8-2-3-9-50(49)66(75)78)57-32-28-53(71-57)61(42-14-12-41(40-69)13-15-42)54-29-33-58(72-54)64(60-35-31-56(62)74-60)45-20-26-48(27-21-45)82-39-7-37-76-67(79)51-10-4-5-11-52(51)68(76)80/h2-5,8-35,71,74H,6-7,36-39H2/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-.
What are the key properties of 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?
4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile has a molecular weight of 1071.17 g/mol, XLogP of 13.88, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 58012913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).