4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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

C106H112N8O2 — CID 58130124

IUPAC4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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
SMILESCCCCC/C1=C2\C=CC(=N2)/C(CCCCC)=C2/C=C/C(=C(\c3ccc(/C=C/c4ccc(N(c5ccc(/C=C/c6ccc(-c7c8nc(c(CCCCC)c9ccc([nH]9)c(CCCCC)c9nc(c(CCCCC)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc(C(=O)O)cc5)cc4)cc3)C3=N/C(=C(/CCCCC)c4ccc1[nH]4)C=C3)C2
InChIInChI=1S/C106H112N8O2/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/h31-70,108-109,113H,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-
InChIKeyUTUCINCOZABORC-PJEPNVOTSA-N
MW1530.12 g/mol
LogP29.27
Rot. Bonds34

About 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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-21,23-dihydroporphyrin-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 58130124) has the molecular formula C106H112N8O2 and a molecular weight of 1530.12 g/mol. Its IUPAC name is 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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-21,23-dihydroporphyrin-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 CID58130124
Molecular FormulaC106H112N8O2
Molecular Weight1530.12 g/mol
Exact Mass1528.89
IUPAC Name4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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
SMILESCCCCC/C1=C2\C=CC(=N2)/C(CCCCC)=C2/C=C/C(=C(\c3ccc(/C=C/c4ccc(N(c5ccc(/C=C/c6ccc(-c7c8nc(c(CCCCC)c9ccc([nH]9)c(CCCCC)c9nc(c(CCCCC)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc(C(=O)O)cc5)cc4)cc3)C3=N/C(=C(/CCCCC)c4ccc1[nH]4)C=C3)C2
InChIInChI=1S/C106H112N8O2/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/h31-70,108-109,113H,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-
InChIKeyUTUCINCOZABORC-PJEPNVOTSA-N
XLogP29.27
TPSA138.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001530.12
LogP ≤ 529.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-21,23-dihydroporphyrin-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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Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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-21,23-dihydroporphyrin-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 58130124) is 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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-21,23-dihydroporphyrin-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-21,23-dihydroporphyrin-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 CCCCC/C1=C2\C=CC(=N2)/C(CCCCC)=C2/C=C/C(=C(\c3ccc(/C=C/c4ccc(N(c5ccc(/C=C/c6ccc(-c7c8nc(c(CCCCC)c9ccc([nH]9)c(CCCCC)c9nc(c(CCCCC)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc(C(=O)O)cc5)cc4)cc3)C3=N/C(=C(/CCCCC)c4ccc1[nH]4)C=C3)C2.
What is the InChIKey of 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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 UTUCINCOZABORC-PJEPNVOTSA-N. The full InChI is InChI=1S/C106H112N8O2/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/h31-70,108-109,113H,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-21,23-dihydroporphyrin-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-21,23-dihydroporphyrin-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 1530.12 g/mol, XLogP of 29.27, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-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 58130124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).