8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin

C50H33BrN4 — CID 175252389

IUPAC8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin
SMILESBrc1ccc(C2=Cc3cc4ccc(cc5nc(cc6c(-c7ccccc7)c(-c7ccccc7)c(c(-c7ccccc7)c2n3)n6-c2ccccc2)C=C5)[nH]4)cc1
InChIInChI=1S/C50H33BrN4/c51-37-23-21-33(22-24-37)44-31-42-30-40-26-25-38(52-40)29-39-27-28-41(53-39)32-45-46(34-13-5-1-6-14-34)47(35-15-7-2-8-16-35)50(55(45)43-19-11-4-12-20-43)48(49(44)54-42)36-17-9-3-10-18-36/h1-32,52H/b38-29-,39-29-,40-30-,41-32-,42-30-,45-32-,49-48-,50-48-
InChIKeySJOBNBJJKYCXOD-JTBBNKRISA-N
MW769.75 g/mol
LogP13.30
Rot. Bonds5

About 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin

8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin (PubChem CID 175252389) has the molecular formula C50H33BrN4 and a molecular weight of 769.75 g/mol. Its IUPAC name is 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin.

Molecular Properties

Compound Name8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin
PubChem CID175252389
Molecular FormulaC50H33BrN4
Molecular Weight769.75 g/mol
Exact Mass768.19
IUPAC Name8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin
SMILESBrc1ccc(C2=Cc3cc4ccc(cc5nc(cc6c(-c7ccccc7)c(-c7ccccc7)c(c(-c7ccccc7)c2n3)n6-c2ccccc2)C=C5)[nH]4)cc1
InChIInChI=1S/C50H33BrN4/c51-37-23-21-33(22-24-37)44-31-42-30-40-26-25-38(52-40)29-39-27-28-41(53-39)32-45-46(34-13-5-1-6-14-34)47(35-15-7-2-8-16-35)50(55(45)43-19-11-4-12-20-43)48(49(44)54-42)36-17-9-3-10-18-36/h1-32,52H/b38-29-,39-29-,40-30-,41-32-,42-30-,45-32-,49-48-,50-48-
InChIKeySJOBNBJJKYCXOD-JTBBNKRISA-N
XLogP13.30
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.75
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin
CID 174692197
(17,18,20,24-tetraphenyl-22H-porphyrin-2-yl)-λ2-stannane
CID 175455906
1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone
CID 137225760
(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate
CID 154636881
indigane;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173339315
iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
CID 87932024
aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride
CID 174745904
azane;cadmium;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173438210
rhodium(3+);10,12,13,23-tetraphenyl-21H-porphyrin;trichloride
CID 174850329
chromium;cobalt;(17,18,20,24-tetraphenyl-3,22-dihydroporphyrin-2-ylidene)methanone
CID 175408706
manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174662731
alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174724155

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin?
The IUPAC name of 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin (CID 175252389) is 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin.
What is the SMILES notation for 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin?
The canonical SMILES for 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin is Brc1ccc(C2=Cc3cc4ccc(cc5nc(cc6c(-c7ccccc7)c(-c7ccccc7)c(c(-c7ccccc7)c2n3)n6-c2ccccc2)C=C5)[nH]4)cc1.
What is the InChIKey of 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin?
The InChIKey is SJOBNBJJKYCXOD-JTBBNKRISA-N. The full InChI is InChI=1S/C50H33BrN4/c51-37-23-21-33(22-24-37)44-31-42-30-40-26-25-38(52-40)29-39-27-28-41(53-39)32-45-46(34-13-5-1-6-14-34)47(35-15-7-2-8-16-35)50(55(45)43-19-11-4-12-20-43)48(49(44)54-42)36-17-9-3-10-18-36/h1-32,52H/b38-29-,39-29-,40-30-,41-32-,42-30-,45-32-,49-48-,50-48-.
What are the key properties of 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin?
8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin has a molecular weight of 769.75 g/mol, XLogP of 13.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin is sourced from PubChem (CID 175252389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).