5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin

C86H99N5O4 — CID 177384523

IUPAC5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(-c4ccc(C5=C=C(c6ccc(-c7cccnc7)cc6)C=C5)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C86H99N5O4/c1-5-9-13-17-21-25-50-92-74-55-70(56-75(60-74)93-51-26-22-18-14-10-6-2)85-78-43-41-72(88-78)59-73-42-44-79(89-73)86(71-57-76(94-52-27-23-19-15-11-7-3)61-77(58-71)95-53-28-24-20-16-12-8-4)83-48-46-81(91-83)84(80-45-47-82(85)90-80)66-37-35-64(36-38-66)68-40-39-67(54-68)63-31-33-65(34-32-63)69-30-29-49-87-62-69/h29-49,55-62,88,91H,5-28,50-53H2,1-4H3/b72-59-,73-59-,84-80-,84-81-,85-78-,85-82-,86-79-,86-83-
InChIKeyVZWUGNLXBQDYNT-RPUFZNSNSA-N
MW1266.77 g/mol
LogP24.31
Rot. Bonds38

About 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin

5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin (PubChem CID 177384523) has the molecular formula C86H99N5O4 and a molecular weight of 1266.77 g/mol. Its IUPAC name is 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin
PubChem CID177384523
Molecular FormulaC86H99N5O4
Molecular Weight1266.77 g/mol
Exact Mass1265.77
IUPAC Name5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(-c4ccc(C5=C=C(c6ccc(-c7cccnc7)cc6)C=C5)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C86H99N5O4/c1-5-9-13-17-21-25-50-92-74-55-70(56-75(60-74)93-51-26-22-18-14-10-6-2)85-78-43-41-72(88-78)59-73-42-44-79(89-73)86(71-57-76(94-52-27-23-19-15-11-7-3)61-77(58-71)95-53-28-24-20-16-12-8-4)83-48-46-81(91-83)84(80-45-47-82(85)90-80)66-37-35-64(36-38-66)68-40-39-67(54-68)63-31-33-65(34-32-63)69-30-29-49-87-62-69/h29-49,55-62,88,91H,5-28,50-53H2,1-4H3/b72-59-,73-59-,84-80-,84-81-,85-78-,85-82-,86-79-,86-83-
InChIKeyVZWUGNLXBQDYNT-RPUFZNSNSA-N
XLogP24.31
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.77
LogP ≤ 524.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin with MolForge

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Related Compounds

5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin
CID 135399947
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride
CID 135535833
5-(3,5-ditert-butylphenyl)-15-[3-[5-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228765
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 135456185
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin (CID 177384523) is 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin is CCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(-c4ccc(C5=C=C(c6ccc(-c7cccnc7)cc6)C=C5)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin?
The InChIKey is VZWUGNLXBQDYNT-RPUFZNSNSA-N. The full InChI is InChI=1S/C86H99N5O4/c1-5-9-13-17-21-25-50-92-74-55-70(56-75(60-74)93-51-26-22-18-14-10-6-2)85-78-43-41-72(88-78)59-73-42-44-79(89-73)86(71-57-76(94-52-27-23-19-15-11-7-3)61-77(58-71)95-53-28-24-20-16-12-8-4)83-48-46-81(91-83)84(80-45-47-82(85)90-80)66-37-35-64(36-38-66)68-40-39-67(54-68)63-31-33-65(34-32-63)69-30-29-49-87-62-69/h29-49,55-62,88,91H,5-28,50-53H2,1-4H3/b72-59-,73-59-,84-80-,84-81-,85-78-,85-82-,86-79-,86-83-.
What are the key properties of 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin?
5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin has a molecular weight of 1266.77 g/mol, XLogP of 24.31, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 177384523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).