4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid

C105H111N9O2 — CID 88978878

IUPAC4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid
SMILESCCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)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)c3nc(c(CCCCC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C105H111N9O2/c1-7-13-19-25-81-87-55-59-91(106-87)83(27-21-15-9-3)95-63-67-99(110-95)103(100-68-64-96(111-100)84(28-22-16-10-4)92-60-56-88(81)107-92)75-43-35-71(36-44-75)31-33-73-39-49-78(50-40-73)114(80-53-47-77(48-54-80)105(115)116)79-51-41-74(42-52-79)34-32-72-37-45-76(46-38-72)104-101-69-65-97(112-101)85(29-23-17-11-5)93-61-57-89(108-93)82(26-20-14-8-2)90-58-62-94(109-90)86(30-24-18-12-6)98-66-70-102(104)113-98/h31-70,106,108,111,113H,7-30H2,1-6H3,(H,115,116)/b33-31+,34-32+,87-81-,88-81-,89-82-,90-82-,91-83-,92-84-,93-85-,94-86-,95-83-,96-84-,97-85-,98-86-,103-99-,103-100-,104-101-,104-102-
InChIKeyCUBLWPBNMGDDDO-KILIGTDMSA-N
MW1531.10 g/mol
LogP28.86
Rot. Bonds34

About 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid

4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid (PubChem CID 88978878) has the molecular formula C105H111N9O2 and a molecular weight of 1531.10 g/mol. Its IUPAC name is 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid
PubChem CID88978878
Molecular FormulaC105H111N9O2
Molecular Weight1531.10 g/mol
Exact Mass1529.89
IUPAC Name4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid
SMILESCCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)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)c3nc(c(CCCCC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C105H111N9O2/c1-7-13-19-25-81-87-55-59-91(106-87)83(27-21-15-9-3)95-63-67-99(110-95)103(100-68-64-96(111-100)84(28-22-16-10-4)92-60-56-88(81)107-92)75-43-35-71(36-44-75)31-33-73-39-49-78(50-40-73)114(80-53-47-77(48-54-80)105(115)116)79-51-41-74(42-52-79)34-32-72-37-45-76(46-38-72)104-101-69-65-97(112-101)85(29-23-17-11-5)93-61-57-89(108-93)82(26-20-14-8-2)90-58-62-94(109-90)86(30-24-18-12-6)98-66-70-102(104)113-98/h31-70,106,108,111,113H,7-30H2,1-6H3,(H,115,116)/b33-31+,34-32+,87-81-,88-81-,89-82-,90-82-,91-83-,92-84-,93-85-,94-86-,95-83-,96-84-,97-85-,98-86-,103-99-,103-100-,104-101-,104-102-
InChIKeyCUBLWPBNMGDDDO-KILIGTDMSA-N
XLogP28.86
TPSA155.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001531.10
LogP ≤ 528.86
H-Bond Donors ≤ 55
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-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid?
The IUPAC name of 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid (CID 88978878) is 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid?
The canonical SMILES for 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid is CCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)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)c3nc(c(CCCCC)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid?
The InChIKey is CUBLWPBNMGDDDO-KILIGTDMSA-N. The full InChI is InChI=1S/C105H111N9O2/c1-7-13-19-25-81-87-55-59-91(106-87)83(27-21-15-9-3)95-63-67-99(110-95)103(100-68-64-96(111-100)84(28-22-16-10-4)92-60-56-88(81)107-92)75-43-35-71(36-44-75)31-33-73-39-49-78(50-40-73)114(80-53-47-77(48-54-80)105(115)116)79-51-41-74(42-52-79)34-32-72-37-45-76(46-38-72)104-101-69-65-97(112-101)85(29-23-17-11-5)93-61-57-89(108-93)82(26-20-14-8-2)90-58-62-94(109-90)86(30-24-18-12-6)98-66-70-102(104)113-98/h31-70,106,108,111,113H,7-30H2,1-6H3,(H,115,116)/b33-31+,34-32+,87-81-,88-81-,89-82-,90-82-,91-83-,92-84-,93-85-,94-86-,95-83-,96-84-,97-85-,98-86-,103-99-,103-100-,104-101-,104-102-.
What are the key properties of 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid?
4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid has a molecular weight of 1531.10 g/mol, XLogP of 28.86, 34 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid is sourced from PubChem (CID 88978878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).