8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin

C96H70Br4N8 — CID 154824298

IUPAC8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin
SMILESBrC1=C(c2ccccc2)c2nc1c(Br)c1[nH]c(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)cc1CCCCCCCCc1cc2cc3nc(cc4[nH]c(c(-c5ccccc5)c5nc(c(Br)c1[nH]2)C(Br)=C5c1ccccc1)c(-c1ccccc1)c4-c1ccccc1)C=C3
InChIInChI=1S/C96H70Br4N8/c97-85-81(63-39-23-9-24-40-63)93-83(65-43-27-11-28-44-65)91-79(61-35-19-7-20-36-61)77(59-31-15-5-16-32-59)75(105-91)57-71-51-49-69(101-71)55-73-53-67(89(103-73)87(99)95(85)107-93)47-13-3-1-2-4-14-48-68-54-74-56-70-50-52-72(102-70)58-76-78(60-33-17-6-18-34-60)80(62-37-21-8-22-38-62)92(106-76)84(66-45-29-12-30-46-66)94-82(64-41-25-10-26-42-64)86(98)96(108-94)88(100)90(68)104-74/h5-12,15-46,49-58,103-106H,1-4,13-14,47-48H2/b69-55-,70-56-,71-57-,72-58-,73-55-,74-56-,75-57-,76-58-,89-87+,90-88+,91-83-,92-84-,93-83-,94-84-,95-87+,96-88+
InChIKeyXPOJVGYFZYQPTJ-FREPTQCDSA-N
MW1655.29 g/mol
LogP27.56
Rot. Bonds17

About 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin

8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 154824298) has the molecular formula C96H70Br4N8 and a molecular weight of 1655.29 g/mol. Its IUPAC name is 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin
PubChem CID154824298
Molecular FormulaC96H70Br4N8
Molecular Weight1655.29 g/mol
Exact Mass1650.25
IUPAC Name8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin
SMILESBrC1=C(c2ccccc2)c2nc1c(Br)c1[nH]c(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)cc1CCCCCCCCc1cc2cc3nc(cc4[nH]c(c(-c5ccccc5)c5nc(c(Br)c1[nH]2)C(Br)=C5c1ccccc1)c(-c1ccccc1)c4-c1ccccc1)C=C3
InChIInChI=1S/C96H70Br4N8/c97-85-81(63-39-23-9-24-40-63)93-83(65-43-27-11-28-44-65)91-79(61-35-19-7-20-36-61)77(59-31-15-5-16-32-59)75(105-91)57-71-51-49-69(101-71)55-73-53-67(89(103-73)87(99)95(85)107-93)47-13-3-1-2-4-14-48-68-54-74-56-70-50-52-72(102-70)58-76-78(60-33-17-6-18-34-60)80(62-37-21-8-22-38-62)92(106-76)84(66-45-29-12-30-46-66)94-82(64-41-25-10-26-42-64)86(98)96(108-94)88(100)90(68)104-74/h5-12,15-46,49-58,103-106H,1-4,13-14,47-48H2/b69-55-,70-56-,71-57-,72-58-,73-55-,74-56-,75-57-,76-58-,89-87+,90-88+,91-83-,92-84-,93-83-,94-84-,95-87+,96-88+
InChIKeyXPOJVGYFZYQPTJ-FREPTQCDSA-N
XLogP27.56
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001655.29
LogP ≤ 527.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin with MolForge

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Related Compounds

5,15-Diphenyl-21H,23H-porphine
CID 10895852
5,10,15,20-Tetraphenyl-21,22-dihydroporphyrin
CID 70186
5,15-Dibromo-10,20-diphenylporphine
CID 11192872
5,15-Diphenyl-2,3,22,24-tetrahydroporphyrin
CID 11719635
Ttmapp
CID 135433388
5,10,15,20-Tetrakis(4-aminophenyl)-21H,23H-porphine
CID 135411734
Tetraphenylporphyrin
CID 86280046
5,10,15,20-Tetrakis(p-tolyl)porphyrin
CID 135401992
Tetrakis(o-aminophenyl)porphyrin
CID 135431066
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-phenyl)-porphyrin
CID 5250181
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-phenyl)-porphyrin
CID 10327777
5,10,15,20-Tetrakis(2,4,6-trimethylphenyl)porphyrin
CID 135404289

Frequently Asked Questions

What is the IUPAC name of 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin?
The IUPAC name of 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin (CID 154824298) is 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin is BrC1=C(c2ccccc2)c2nc1c(Br)c1[nH]c(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)cc1CCCCCCCCc1cc2cc3nc(cc4[nH]c(c(-c5ccccc5)c5nc(c(Br)c1[nH]2)C(Br)=C5c1ccccc1)c(-c1ccccc1)c4-c1ccccc1)C=C3.
What is the InChIKey of 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin?
The InChIKey is XPOJVGYFZYQPTJ-FREPTQCDSA-N. The full InChI is InChI=1S/C96H70Br4N8/c97-85-81(63-39-23-9-24-40-63)93-83(65-43-27-11-28-44-65)91-79(61-35-19-7-20-36-61)77(59-31-15-5-16-32-59)75(105-91)57-71-51-49-69(101-71)55-73-53-67(89(103-73)87(99)95(85)107-93)47-13-3-1-2-4-14-48-68-54-74-56-70-50-52-72(102-70)58-76-78(60-33-17-6-18-34-60)80(62-37-21-8-22-38-62)92(106-76)84(66-45-29-12-30-46-66)94-82(64-41-25-10-26-42-64)86(98)96(108-94)88(100)90(68)104-74/h5-12,15-46,49-58,103-106H,1-4,13-14,47-48H2/b69-55-,70-56-,71-57-,72-58-,73-55-,74-56-,75-57-,76-58-,89-87+,90-88+,91-83-,92-84-,93-83-,94-84-,95-87+,96-88+.
What are the key properties of 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin?
8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 1655.29 g/mol, XLogP of 27.56, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dibromo-12-[8-(18,20-dibromo-12,13,15,17-tetraphenyl-21,23-dihydroporphyrin-2-yl)octyl]-2,3,5,7-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 154824298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).