5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin

C80H64Br4N4 — CID 89396132

IUPAC5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin
SMILESCc1cc(C)c(-c2cc(/C3=C4\C=CC(=N4)/C(c4c(Br)cccc4Br)=C4/C=CC(=N4)/C(c4cc(-c5c(C)cc(C)cc5C)cc(-c5c(C)cc(C)cc5C)c4)=C4/C=CC(=N4)/C(c4c(Br)cccc4Br)=C4/C=CC3=N4)cc(-c3c(C)cc(C)cc3C)c2)c(C)c1
InChIInChI=1S/C80H64Br4N4/c1-41-27-45(5)71(46(6)28-41)53-35-54(72-47(7)29-42(2)30-48(72)8)38-57(37-53)75-63-19-23-67(85-63)79(77-59(81)15-13-16-60(77)82)69-25-21-65(87-69)76(66-22-26-70(88-66)80(68-24-20-64(75)86-68)78-61(83)17-14-18-62(78)84)58-39-55(73-49(9)31-43(3)32-50(73)10)36-56(40-58)74-51(11)33-44(4)34-52(74)12/h13-40H,1-12H3/b75-63-,75-64-,76-65-,76-66-,79-67+,79-69+,80-68+,80-70+
InChIKeyUCRVYEQBHHRDFL-ASCWPQLESA-N
MW1401.04 g/mol
LogP23.11
Rot. Bonds8

About 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin

5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin (PubChem CID 89396132) has the molecular formula C80H64Br4N4 and a molecular weight of 1401.04 g/mol. Its IUPAC name is 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin.

Molecular Properties

Compound Name5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin
PubChem CID89396132
Molecular FormulaC80H64Br4N4
Molecular Weight1401.04 g/mol
Exact Mass1396.19
IUPAC Name5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin
SMILESCc1cc(C)c(-c2cc(/C3=C4\C=CC(=N4)/C(c4c(Br)cccc4Br)=C4/C=CC(=N4)/C(c4cc(-c5c(C)cc(C)cc5C)cc(-c5c(C)cc(C)cc5C)c4)=C4/C=CC(=N4)/C(c4c(Br)cccc4Br)=C4/C=CC3=N4)cc(-c3c(C)cc(C)cc3C)c2)c(C)c1
InChIInChI=1S/C80H64Br4N4/c1-41-27-45(5)71(46(6)28-41)53-35-54(72-47(7)29-42(2)30-48(72)8)38-57(37-53)75-63-19-23-67(85-63)79(77-59(81)15-13-16-60(77)82)69-25-21-65(87-69)76(66-22-26-70(88-66)80(68-24-20-64(75)86-68)78-61(83)17-14-18-62(78)84)58-39-55(73-49(9)31-43(3)32-50(73)10)36-56(40-58)74-51(11)33-44(4)34-52(74)12/h13-40H,1-12H3/b75-63-,75-64-,76-65-,76-66-,79-67+,79-69+,80-68+,80-70+
InChIKeyUCRVYEQBHHRDFL-ASCWPQLESA-N
XLogP23.11
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001401.04
LogP ≤ 523.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin?
The IUPAC name of 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin (CID 89396132) is 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin.
What is the SMILES notation for 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin?
The canonical SMILES for 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin is Cc1cc(C)c(-c2cc(/C3=C4\C=CC(=N4)/C(c4c(Br)cccc4Br)=C4/C=CC(=N4)/C(c4cc(-c5c(C)cc(C)cc5C)cc(-c5c(C)cc(C)cc5C)c4)=C4/C=CC(=N4)/C(c4c(Br)cccc4Br)=C4/C=CC3=N4)cc(-c3c(C)cc(C)cc3C)c2)c(C)c1.
What is the InChIKey of 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin?
The InChIKey is UCRVYEQBHHRDFL-ASCWPQLESA-N. The full InChI is InChI=1S/C80H64Br4N4/c1-41-27-45(5)71(46(6)28-41)53-35-54(72-47(7)29-42(2)30-48(72)8)38-57(37-53)75-63-19-23-67(85-63)79(77-59(81)15-13-16-60(77)82)69-25-21-65(87-69)76(66-22-26-70(88-66)80(68-24-20-64(75)86-68)78-61(83)17-14-18-62(78)84)58-39-55(73-49(9)31-43(3)32-50(73)10)36-56(40-58)74-51(11)33-44(4)34-52(74)12/h13-40H,1-12H3/b75-63-,75-64-,76-65-,76-66-,79-67+,79-69+,80-68+,80-70+.
What are the key properties of 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin?
5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin has a molecular weight of 1401.04 g/mol, XLogP of 23.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin is sourced from PubChem (CID 89396132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).