4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate

C118H110N8O8-2 — CID 101030967

IUPAC4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate
SMILESCCCCCCCCc1ccc(-c2c3nc(c(-c4ccc(OCCCOc5ccc(-c6c7nc(c(-c8ccc(C(=O)O)cc8)c8nc(c(-c9ccc(C(=O)[O-])cc9)c9ccc([nH]9)c(-c9ccc(C(=O)O)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5ccc(CCCCCCCC)cc5)c5ccc([nH]5)c(-c5ccc(CCCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1
InChIInChI=1S/C118H112N8O8/c1-4-7-10-13-16-19-23-76-26-32-79(33-27-76)108-92-58-60-94(119-92)109(80-34-28-77(29-35-80)24-20-17-14-11-8-5-2)96-62-70-104(121-96)114(105-71-63-97(122-105)110(95-61-59-93(108)120-95)81-36-30-78(31-37-81)25-21-18-15-12-9-6-3)85-50-54-90(55-51-85)133-74-22-75-134-91-56-52-86(53-57-91)115-106-72-68-102(125-106)112(83-40-46-88(47-41-83)117(129)130)100-66-64-98(123-100)111(82-38-44-87(45-39-82)116(127)128)99-65-67-101(124-99)113(103-69-73-107(115)126-103)84-42-48-89(49-43-84)118(131)132/h26-73H,4-25,74-75H2,1-3H3,(H7,119,120,121,122,123,124,125,126,127,128,129,130,131,132)/p-2/b108-92-,108-93-,109-94-,109-96-,110-95-,110-97-,111-98-,111-99-,112-100-,112-102-,113-101-,113-103-,114-104-,114-105-,115-106-,115-107-
InChIKeyMTQANNLTFSFNGH-CXJGFTRHSA-L
MW1768.23 g/mol
LogP28.91
Rot. Bonds38

About 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate

4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate (PubChem CID 101030967) has the molecular formula C118H110N8O8-2 and a molecular weight of 1768.23 g/mol. Its IUPAC name is 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Name4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate
PubChem CID101030967
Molecular FormulaC118H110N8O8-2
Molecular Weight1768.23 g/mol
Exact Mass1766.85
IUPAC Name4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate
SMILESCCCCCCCCc1ccc(-c2c3nc(c(-c4ccc(OCCCOc5ccc(-c6c7nc(c(-c8ccc(C(=O)O)cc8)c8nc(c(-c9ccc(C(=O)[O-])cc9)c9ccc([nH]9)c(-c9ccc(C(=O)O)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5ccc(CCCCCCCC)cc5)c5ccc([nH]5)c(-c5ccc(CCCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1
InChIInChI=1S/C118H112N8O8/c1-4-7-10-13-16-19-23-76-26-32-79(33-27-76)108-92-58-60-94(119-92)109(80-34-28-77(29-35-80)24-20-17-14-11-8-5-2)96-62-70-104(121-96)114(105-71-63-97(122-105)110(95-61-59-93(108)120-95)81-36-30-78(31-37-81)25-21-18-15-12-9-6-3)85-50-54-90(55-51-85)133-74-22-75-134-91-56-52-86(53-57-91)115-106-72-68-102(125-106)112(83-40-46-88(47-41-83)117(129)130)100-66-64-98(123-100)111(82-38-44-87(45-39-82)116(127)128)99-65-67-101(124-99)113(103-69-73-107(115)126-103)84-42-48-89(49-43-84)118(131)132/h26-73H,4-25,74-75H2,1-3H3,(H7,119,120,121,122,123,124,125,126,127,128,129,130,131,132)/p-2/b108-92-,108-93-,109-94-,109-96-,110-95-,110-97-,111-98-,111-99-,112-100-,112-102-,113-101-,113-103-,114-104-,114-105-,115-106-,115-107-
InChIKeyMTQANNLTFSFNGH-CXJGFTRHSA-L
XLogP28.91
TPSA246.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001768.23
LogP ≤ 528.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate (CID 101030967) is 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate is CCCCCCCCc1ccc(-c2c3nc(c(-c4ccc(OCCCOc5ccc(-c6c7nc(c(-c8ccc(C(=O)O)cc8)c8nc(c(-c9ccc(C(=O)[O-])cc9)c9ccc([nH]9)c(-c9ccc(C(=O)O)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5ccc(CCCCCCCC)cc5)c5ccc([nH]5)c(-c5ccc(CCCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate?
The InChIKey is MTQANNLTFSFNGH-CXJGFTRHSA-L. The full InChI is InChI=1S/C118H112N8O8/c1-4-7-10-13-16-19-23-76-26-32-79(33-27-76)108-92-58-60-94(119-92)109(80-34-28-77(29-35-80)24-20-17-14-11-8-5-2)96-62-70-104(121-96)114(105-71-63-97(122-105)110(95-61-59-93(108)120-95)81-36-30-78(31-37-81)25-21-18-15-12-9-6-3)85-50-54-90(55-51-85)133-74-22-75-134-91-56-52-86(53-57-91)115-106-72-68-102(125-106)112(83-40-46-88(47-41-83)117(129)130)100-66-64-98(123-100)111(82-38-44-87(45-39-82)116(127)128)99-65-67-101(124-99)113(103-69-73-107(115)126-103)84-42-48-89(49-43-84)118(131)132/h26-73H,4-25,74-75H2,1-3H3,(H7,119,120,121,122,123,124,125,126,127,128,129,130,131,132)/p-2/b108-92-,108-93-,109-94-,109-96-,110-95-,110-97-,111-98-,111-99-,112-100-,112-102-,113-101-,113-103-,114-104-,114-105-,115-106-,115-107-.
What are the key properties of 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate?
4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1768.23 g/mol, XLogP of 28.91, 38 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(4-carboxyphenyl)-15-[4-[3-[4-[10,15,20-tris(4-octylphenyl)-23H-porphyrin-24-id-5-yl]phenoxy]propoxy]phenyl]-21,24-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 101030967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).