4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

C95H125N5O8 — CID 137125297

IUPAC4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccc([N+](=O)[O-])cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C95H125N5O8/c1-5-9-13-17-21-25-29-33-37-41-69-105-86-47-45-48-87(106-70-42-38-34-30-26-22-18-14-10-6-2)93(86)91-82-63-61-78(96-82)77(60-53-73-51-58-76(59-52-73)100(103)104)79-62-64-83(97-79)92(85-68-66-81(99-85)90(80-65-67-84(91)98-80)74-54-56-75(57-55-74)95(101)102)94-88(107-71-43-39-35-31-27-23-19-15-11-7-3)49-46-50-89(94)108-72-44-40-36-32-28-24-20-16-12-8-4/h45-52,54-59,61-68,96,99H,5-44,69-72H2,1-4H3,(H,101,102)/b78-77-,79-77-,90-80-,90-81-,91-82+,91-84+,92-83+,92-85+
InChIKeyLBARHCIDEKRKNI-LYYGYVKKSA-N
MW1465.07 g/mol
LogP27.86
Rot. Bonds53

About 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 137125297) has the molecular formula C95H125N5O8 and a molecular weight of 1465.07 g/mol. Its IUPAC name is 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID137125297
Molecular FormulaC95H125N5O8
Molecular Weight1465.07 g/mol
Exact Mass1463.95
IUPAC Name4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccc([N+](=O)[O-])cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C95H125N5O8/c1-5-9-13-17-21-25-29-33-37-41-69-105-86-47-45-48-87(106-70-42-38-34-30-26-22-18-14-10-6-2)93(86)91-82-63-61-78(96-82)77(60-53-73-51-58-76(59-52-73)100(103)104)79-62-64-83(97-79)92(85-68-66-81(99-85)90(80-65-67-84(91)98-80)74-54-56-75(57-55-74)95(101)102)94-88(107-71-43-39-35-31-27-23-19-15-11-7-3)49-46-50-89(94)108-72-44-40-36-32-28-24-20-16-12-8-4/h45-52,54-59,61-68,96,99H,5-44,69-72H2,1-4H3,(H,101,102)/b78-77-,79-77-,90-80-,90-81-,91-82+,91-84+,92-83+,92-85+
InChIKeyLBARHCIDEKRKNI-LYYGYVKKSA-N
XLogP27.86
TPSA174.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds53
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001465.07
LogP ≤ 527.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 137125297) is 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccc([N+](=O)[O-])cc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is LBARHCIDEKRKNI-LYYGYVKKSA-N. The full InChI is InChI=1S/C95H125N5O8/c1-5-9-13-17-21-25-29-33-37-41-69-105-86-47-45-48-87(106-70-42-38-34-30-26-22-18-14-10-6-2)93(86)91-82-63-61-78(96-82)77(60-53-73-51-58-76(59-52-73)100(103)104)79-62-64-83(97-79)92(85-68-66-81(99-85)90(80-65-67-84(91)98-80)74-54-56-75(57-55-74)95(101)102)94-88(107-71-43-39-35-31-27-23-19-15-11-7-3)49-46-50-89(94)108-72-44-40-36-32-28-24-20-16-12-8-4/h45-52,54-59,61-68,96,99H,5-44,69-72H2,1-4H3,(H,101,102)/b78-77-,79-77-,90-80-,90-81-,91-82+,91-84+,92-83+,92-85+.
What are the key properties of 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 1465.07 g/mol, XLogP of 27.86, 53 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 137125297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).