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

C68H46N8O6 — CID 88562688

IUPAC4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile
SMILESN#Cc1ccc(-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/c69-39-41-11-15-43(16-12-41)61-53-27-31-57(71-53)63(45-19-23-47(24-20-45)81-37-5-35-75-65(77)49-7-1-2-8-50(49)66(75)78)58-32-28-54(72-58)62(44-17-13-42(40-70)14-18-44)56-30-34-60(74-56)64(59-33-29-55(61)73-59)46-21-25-48(26-22-46)82-38-6-36-76-67(79)51-9-3-4-10-52(51)68(76)80/h1-4,7-34,71,74H,5-6,35-38H2/b61-53-,61-55-,62-54-,62-56-,63-57-,63-58-,64-59-,64-60-
InChIKeySETZFSFXTFRLLL-JBELVHSVSA-N
MW1071.17 g/mol
LogP13.20
Rot. Bonds14

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

4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile (PubChem CID 88562688) has the molecular formula C68H46N8O6 and a molecular weight of 1071.17 g/mol. Its IUPAC name is 4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile
PubChem CID88562688
Molecular FormulaC68H46N8O6
Molecular Weight1071.17 g/mol
Exact Mass1070.35
IUPAC Name4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile
SMILESN#Cc1ccc(-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/c69-39-41-11-15-43(16-12-41)61-53-27-31-57(71-53)63(45-19-23-47(24-20-45)81-37-5-35-75-65(77)49-7-1-2-8-50(49)66(75)78)58-32-28-54(72-58)62(44-17-13-42(40-70)14-18-44)56-30-34-60(74-56)64(59-33-29-55(61)73-59)46-21-25-48(26-22-46)82-38-6-36-76-67(79)51-9-3-4-10-52(51)68(76)80/h1-4,7-34,71,74H,5-6,35-38H2/b61-53-,61-55-,62-54-,62-56-,63-57-,63-58-,64-59-,64-60-
InChIKeySETZFSFXTFRLLL-JBELVHSVSA-N
XLogP13.20
TPSA198.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.17
LogP ≤ 513.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

CID 101520094
CID 101520094
CID 101520095
CID 101520095
CID 101520096
CID 101520096
CID 101520097
CID 101520097
CID 101790765
CID 101790765
CID 139212427
CID 139212427
CID 139212429
CID 139212429
CID 139250285
CID 139250285
CID 139250287
CID 139250287
CID 16155511
CID 16155511
CID 137252079
CID 137252079
CID 70680048
CID 70680048

Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile?
The IUPAC name of 4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile (CID 88562688) is 4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile.
What is the SMILES notation for 4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile?
The canonical SMILES for 4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile is N#Cc1ccc(-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-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile?
The InChIKey is SETZFSFXTFRLLL-JBELVHSVSA-N. The full InChI is InChI=1S/C68H46N8O6/c69-39-41-11-15-43(16-12-41)61-53-27-31-57(71-53)63(45-19-23-47(24-20-45)81-37-5-35-75-65(77)49-7-1-2-8-50(49)66(75)78)58-32-28-54(72-58)62(44-17-13-42(40-70)14-18-44)56-30-34-60(74-56)64(59-33-29-55(61)73-59)46-21-25-48(26-22-46)82-38-6-36-76-67(79)51-9-3-4-10-52(51)68(76)80/h1-4,7-34,71,74H,5-6,35-38H2/b61-53-,61-55-,62-54-,62-56-,63-57-,63-58-,64-59-,64-60-.
What are the key properties of 4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile?
4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile has a molecular weight of 1071.17 g/mol, XLogP of 13.20, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 88562688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).