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

C68H48N8O6 — CID 123950468

IUPAC4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-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(OCCCN4C(=O)c5ccccc5C4=O)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C68H48N8O6/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
InChIKeyNQKFHCOERGXIPO-UHFFFAOYSA-N
MW1073.18 g/mol
LogP8.85
Rot. Bonds14

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

4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile (PubChem CID 123950468) has the molecular formula C68H48N8O6 and a molecular weight of 1073.18 g/mol. Its IUPAC name is 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile
PubChem CID123950468
Molecular FormulaC68H48N8O6
Molecular Weight1073.18 g/mol
Exact Mass1072.37
IUPAC Name4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-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(OCCCN4C(=O)c5ccccc5C4=O)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C68H48N8O6/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
InChIKeyNQKFHCOERGXIPO-UHFFFAOYSA-N
XLogP8.85
TPSA184.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.18
LogP ≤ 58.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The IUPAC name of 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile (CID 123950468) is 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,22,23,24-tetrahydroporphyrin-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)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The canonical SMILES for 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-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(OCCCN4C(=O)c5ccccc5C4=O)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
The InChIKey is NQKFHCOERGXIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N8O6/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.
What are the key properties of 4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile?
4-[10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-15-(4-isocyanophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile has a molecular weight of 1073.18 g/mol, XLogP of 8.85, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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)-21,22,23,24-tetrahydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 123950468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).