5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin

C70H97BN4O6 — CID 135399947

IUPAC5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(B4OC(C)(C)C(C)(C)O4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C70H97BN4O6/c1-9-13-17-21-25-29-41-76-56-45-52(46-57(50-56)77-42-30-26-22-18-14-10-2)66-60-35-33-54(72-60)49-55-34-36-61(73-55)67(63-38-40-65(75-63)68(64-39-37-62(66)74-64)71-80-69(5,6)70(7,8)81-71)53-47-58(78-43-31-27-23-19-15-11-3)51-59(48-53)79-44-32-28-24-20-16-12-4/h33-40,45-51,72,75H,9-32,41-44H2,1-8H3/b54-49-,55-49-,66-60-,66-62-,67-61-,67-63-,68-64+,68-65+
InChIKeyBVZQIICJZXGZPD-DJHVHFBHSA-N
MW1101.38 g/mol
LogP19.25
Rot. Bonds35

About 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin

5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin (PubChem CID 135399947) has the molecular formula C70H97BN4O6 and a molecular weight of 1101.38 g/mol. Its IUPAC name is 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin
PubChem CID135399947
Molecular FormulaC70H97BN4O6
Molecular Weight1101.38 g/mol
Exact Mass1100.75
IUPAC Name5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(B4OC(C)(C)C(C)(C)O4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C70H97BN4O6/c1-9-13-17-21-25-29-41-76-56-45-52(46-57(50-56)77-42-30-26-22-18-14-10-2)66-60-35-33-54(72-60)49-55-34-36-61(73-55)67(63-38-40-65(75-63)68(64-39-37-62(66)74-64)71-80-69(5,6)70(7,8)81-71)53-47-58(78-43-31-27-23-19-15-11-3)51-59(48-53)79-44-32-28-24-20-16-12-4/h33-40,45-51,72,75H,9-32,41-44H2,1-8H3/b54-49-,55-49-,66-60-,66-62-,67-61-,67-63-,68-64+,68-65+
InChIKeyBVZQIICJZXGZPD-DJHVHFBHSA-N
XLogP19.25
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.38
LogP ≤ 519.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
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
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
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
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
CID 11083733
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 136913144
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin (CID 135399947) is 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin is CCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(B4OC(C)(C)C(C)(C)O4)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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin?
The InChIKey is BVZQIICJZXGZPD-DJHVHFBHSA-N. The full InChI is InChI=1S/C70H97BN4O6/c1-9-13-17-21-25-29-41-76-56-45-52(46-57(50-56)77-42-30-26-22-18-14-10-2)66-60-35-33-54(72-60)49-55-34-36-61(73-55)67(63-38-40-65(75-63)68(64-39-37-62(66)74-64)71-80-69(5,6)70(7,8)81-71)53-47-58(78-43-31-27-23-19-15-11-3)51-59(48-53)79-44-32-28-24-20-16-12-4/h33-40,45-51,72,75H,9-32,41-44H2,1-8H3/b54-49-,55-49-,66-60-,66-62-,67-61-,67-63-,68-64+,68-65+.
What are the key properties of 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin?
5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin has a molecular weight of 1101.38 g/mol, XLogP of 19.25, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135399947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).