3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid

C95H107N5O6 — CID 137019155

IUPAC3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(C#Cc3cccc(C(=O)O)c3)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(C#Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C95H107N5O6/c1-7-11-15-19-23-27-64-103-87-36-32-37-88(104-65-28-24-20-16-12-8-2)93(87)91-83-60-56-79(96-83)77(54-46-71-44-52-76(53-45-71)100(74-48-40-69(5)41-49-74)75-50-42-70(6)43-51-75)80-57-61-84(97-80)92(94-89(105-66-29-25-21-17-13-9-3)38-33-39-90(94)106-67-30-26-22-18-14-10-4)86-63-59-82(99-86)78(81-58-62-85(91)98-81)55-47-72-34-31-35-73(68-72)95(101)102/h31-45,48-53,56-63,68,96,99H,7-30,64-67H2,1-6H3,(H,101,102)/b79-77-,80-77-,81-78-,82-78-,91-83+,91-85+,92-84+,92-86+
InChIKeyVUOORRYCQAXDRR-XNFSPNKFSA-N
MW1414.93 g/mol
LogP25.53
Rot. Bonds38

About 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid

3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid (PubChem CID 137019155) has the molecular formula C95H107N5O6 and a molecular weight of 1414.93 g/mol. Its IUPAC name is 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
PubChem CID137019155
Molecular FormulaC95H107N5O6
Molecular Weight1414.93 g/mol
Exact Mass1413.82
IUPAC Name3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(C#Cc3cccc(C(=O)O)c3)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(C#Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C95H107N5O6/c1-7-11-15-19-23-27-64-103-87-36-32-37-88(104-65-28-24-20-16-12-8-2)93(87)91-83-60-56-79(96-83)77(54-46-71-44-52-76(53-45-71)100(74-48-40-69(5)41-49-74)75-50-42-70(6)43-51-75)80-57-61-84(97-80)92(94-89(105-66-29-25-21-17-13-9-3)38-33-39-90(94)106-67-30-26-22-18-14-10-4)86-63-59-82(99-86)78(81-58-62-85(91)98-81)55-47-72-34-31-35-73(68-72)95(101)102/h31-45,48-53,56-63,68,96,99H,7-30,64-67H2,1-6H3,(H,101,102)/b79-77-,80-77-,81-78-,82-78-,91-83+,91-85+,92-84+,92-86+
InChIKeyVUOORRYCQAXDRR-XNFSPNKFSA-N
XLogP25.53
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.93
LogP ≤ 525.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid (CID 137019155) is 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(C#Cc3cccc(C(=O)O)c3)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(C#Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The InChIKey is VUOORRYCQAXDRR-XNFSPNKFSA-N. The full InChI is InChI=1S/C95H107N5O6/c1-7-11-15-19-23-27-64-103-87-36-32-37-88(104-65-28-24-20-16-12-8-2)93(87)91-83-60-56-79(96-83)77(54-46-71-44-52-76(53-45-71)100(74-48-40-69(5)41-49-74)75-50-42-70(6)43-51-75)80-57-61-84(97-80)92(94-89(105-66-29-25-21-17-13-9-3)38-33-39-90(94)106-67-30-26-22-18-14-10-4)86-63-59-82(99-86)78(81-58-62-85(91)98-81)55-47-72-34-31-35-73(68-72)95(101)102/h31-45,48-53,56-63,68,96,99H,7-30,64-67H2,1-6H3,(H,101,102)/b79-77-,80-77-,81-78-,82-78-,91-83+,91-85+,92-84+,92-86+.
What are the key properties of 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid has a molecular weight of 1414.93 g/mol, XLogP of 25.53, 38 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 137019155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).