4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid

C106H114N8O2 — CID 123676513

IUPAC4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid
SMILESCCCCCC1=c2ccc([nH]2)=C(CCCCC)c2ccc([nH]2)C(c2ccc(/C=C/c3ccc(N(c4ccc(/C=C/c5ccc(/C6=C7\C=C/C(=C(\CCCCC)C8=N/C(=C(/CCCCC)c9ccc([nH]9)/C(CCCCC)=C9/C=CC6=N9)C=C8)C7)cc5)cc4)c4ccc(C(=O)O)cc4)cc3)cc2)=c2ccc([nH]2)=C(CCCCC)c2ccc1[nH]2
InChIInChI=1S/C106H114N8O2/c1-7-13-19-25-84-79-47-48-80(71-79)104(101-68-65-98(111-101)87(28-22-16-10-4)95-62-59-92(108-95)85(26-20-14-8-2)91-58-57-90(84)107-91)76-43-35-72(36-44-76)31-33-74-39-51-81(52-40-74)114(83-55-49-78(50-56-83)106(115)116)82-53-41-75(42-54-82)34-32-73-37-45-77(46-38-73)105-102-69-66-99(112-102)88(29-23-17-11-5)96-63-60-93(109-96)86(27-21-15-9-3)94-61-64-97(110-94)89(30-24-18-12-6)100-67-70-103(105)113-100/h31-70,108-110,112-113H,7-30,71H2,1-6H3,(H,115,116)/b33-31+,34-32+,84-79-,90-84-,91-85-,92-85-,93-86?,94-86?,95-87-,96-88?,97-89?,98-87-,99-88?,100-89?,104-80-,104-101-,105-102?,105-103?
InChIKeyCZIREZVIRAQVGM-SVGAHQEXSA-N
MW1532.13 g/mol
LogP25.64
Rot. Bonds34

About 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid

4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid (PubChem CID 123676513) has the molecular formula C106H114N8O2 and a molecular weight of 1532.13 g/mol. Its IUPAC name is 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid
PubChem CID123676513
Molecular FormulaC106H114N8O2
Molecular Weight1532.13 g/mol
Exact Mass1530.91
IUPAC Name4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid
SMILESCCCCCC1=c2ccc([nH]2)=C(CCCCC)c2ccc([nH]2)C(c2ccc(/C=C/c3ccc(N(c4ccc(/C=C/c5ccc(/C6=C7\C=C/C(=C(\CCCCC)C8=N/C(=C(/CCCCC)c9ccc([nH]9)/C(CCCCC)=C9/C=CC6=N9)C=C8)C7)cc5)cc4)c4ccc(C(=O)O)cc4)cc3)cc2)=c2ccc([nH]2)=C(CCCCC)c2ccc1[nH]2
InChIInChI=1S/C106H114N8O2/c1-7-13-19-25-84-79-47-48-80(71-79)104(101-68-65-98(111-101)87(28-22-16-10-4)95-62-59-92(108-95)85(26-20-14-8-2)91-58-57-90(84)107-91)76-43-35-72(36-44-76)31-33-74-39-51-81(52-40-74)114(83-55-49-78(50-56-83)106(115)116)82-53-41-75(42-54-82)34-32-73-37-45-77(46-38-73)105-102-69-66-99(112-102)88(29-23-17-11-5)96-63-60-93(109-96)86(27-21-15-9-3)94-61-64-97(110-94)89(30-24-18-12-6)100-67-70-103(105)113-100/h31-70,108-110,112-113H,7-30,71H2,1-6H3,(H,115,116)/b33-31+,34-32+,84-79-,90-84-,91-85-,92-85-,93-86?,94-86?,95-87-,96-88?,97-89?,98-87-,99-88?,100-89?,104-80-,104-101-,105-102?,105-103?
InChIKeyCZIREZVIRAQVGM-SVGAHQEXSA-N
XLogP25.64
TPSA144.21 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.13
LogP ≤ 525.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid with MolForge

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
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CID 44322946
4-[10,15,20-Tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 5479495
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
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CID 25074421
Tetrakis(3,5-dicarboxyphenyl)porphyrin
CID 44240544
4-[10,15,20-Tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137646923
3-[18-(2-Carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 25074420
23-Methyl-5,10,15,20-tetrakis(4-carboxyphenyl)-21H,23H-porphine
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Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid?
The IUPAC name of 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid (CID 123676513) is 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid.
What is the SMILES notation for 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid?
The canonical SMILES for 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid is CCCCCC1=c2ccc([nH]2)=C(CCCCC)c2ccc([nH]2)C(c2ccc(/C=C/c3ccc(N(c4ccc(/C=C/c5ccc(/C6=C7\C=C/C(=C(\CCCCC)C8=N/C(=C(/CCCCC)c9ccc([nH]9)/C(CCCCC)=C9/C=CC6=N9)C=C8)C7)cc5)cc4)c4ccc(C(=O)O)cc4)cc3)cc2)=c2ccc([nH]2)=C(CCCCC)c2ccc1[nH]2.
What is the InChIKey of 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid?
The InChIKey is CZIREZVIRAQVGM-SVGAHQEXSA-N. The full InChI is InChI=1S/C106H114N8O2/c1-7-13-19-25-84-79-47-48-80(71-79)104(101-68-65-98(111-101)87(28-22-16-10-4)95-62-59-92(108-95)85(26-20-14-8-2)91-58-57-90(84)107-91)76-43-35-72(36-44-76)31-33-74-39-51-81(52-40-74)114(83-55-49-78(50-56-83)106(115)116)82-53-41-75(42-54-82)34-32-73-37-45-77(46-38-73)105-102-69-66-99(112-102)88(29-23-17-11-5)96-63-60-93(109-96)86(27-21-15-9-3)94-61-64-97(110-94)89(30-24-18-12-6)100-67-70-103(105)113-100/h31-70,108-110,112-113H,7-30,71H2,1-6H3,(H,115,116)/b33-31+,34-32+,84-79-,90-84-,91-85-,92-85-,93-86?,94-86?,95-87-,96-88?,97-89?,98-87-,99-88?,100-89?,104-80-,104-101-,105-102?,105-103?.
What are the key properties of 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid?
4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid has a molecular weight of 1532.13 g/mol, XLogP of 25.64, 34 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid is sourced from PubChem (CID 123676513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).