8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin

C44H29BrN4 — CID 174692197

IUPAC8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin
SMILESBrC1=Cc2cc3ccc(cc4nc(cc5c(-c6ccccc6)c(-c6ccccc6)c(c(-c6ccccc6)c1n2)n5-c1ccccc1)C=C4)[nH]3
InChIInChI=1S/C44H29BrN4/c45-38-27-36-26-34-22-21-32(46-34)25-33-23-24-35(47-33)28-39-40(29-13-5-1-6-14-29)41(30-15-7-2-8-16-30)44(49(39)37-19-11-4-12-20-37)42(43(38)48-36)31-17-9-3-10-18-31/h1-28,46H/b32-25-,33-25-,34-26-,35-28-,36-26-,39-28-,43-42-,44-42-
InChIKeyHNTPNBZGOPUVFB-NCEGFDTOSA-N
MW693.65 g/mol
LogP11.84
Rot. Bonds4

About 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin

8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin (PubChem CID 174692197) has the molecular formula C44H29BrN4 and a molecular weight of 693.65 g/mol. Its IUPAC name is 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin.

Molecular Properties

Compound Name8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin
PubChem CID174692197
Molecular FormulaC44H29BrN4
Molecular Weight693.65 g/mol
Exact Mass692.16
IUPAC Name8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin
SMILESBrC1=Cc2cc3ccc(cc4nc(cc5c(-c6ccccc6)c(-c6ccccc6)c(c(-c6ccccc6)c1n2)n5-c1ccccc1)C=C4)[nH]3
InChIInChI=1S/C44H29BrN4/c45-38-27-36-26-34-22-21-32(46-34)25-33-23-24-35(47-33)28-39-40(29-13-5-1-6-14-29)41(30-15-7-2-8-16-30)44(49(39)37-19-11-4-12-20-37)42(43(38)48-36)31-17-9-3-10-18-31/h1-28,46H/b32-25-,33-25-,34-26-,35-28-,36-26-,39-28-,43-42-,44-42-
InChIKeyHNTPNBZGOPUVFB-NCEGFDTOSA-N
XLogP11.84
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin
CID 175252389
(17,18,20,24-tetraphenyl-22H-porphyrin-2-yl)-λ2-stannane
CID 175455906
indigane;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173339315
iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
CID 87932024
azane;cadmium;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173438210
rhodium(3+);10,12,13,23-tetraphenyl-21H-porphyrin;trichloride
CID 174850329
1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone
CID 137225760
manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174662731
chromium;cobalt;(17,18,20,24-tetraphenyl-3,22-dihydroporphyrin-2-ylidene)methanone
CID 175408706
(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate
CID 154636881
alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174724155
alumane;5,7,8-triethyl-10,12,13,23-tetraphenyl-21H-porphyrin
CID 174615325

Frequently Asked Questions

What is the IUPAC name of 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin?
The IUPAC name of 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin (CID 174692197) is 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin.
What is the SMILES notation for 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin?
The canonical SMILES for 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin is BrC1=Cc2cc3ccc(cc4nc(cc5c(-c6ccccc6)c(-c6ccccc6)c(c(-c6ccccc6)c1n2)n5-c1ccccc1)C=C4)[nH]3.
What is the InChIKey of 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin?
The InChIKey is HNTPNBZGOPUVFB-NCEGFDTOSA-N. The full InChI is InChI=1S/C44H29BrN4/c45-38-27-36-26-34-22-21-32(46-34)25-33-23-24-35(47-33)28-39-40(29-13-5-1-6-14-29)41(30-15-7-2-8-16-30)44(49(39)37-19-11-4-12-20-37)42(43(38)48-36)31-17-9-3-10-18-31/h1-28,46H/b32-25-,33-25-,34-26-,35-28-,36-26-,39-28-,43-42-,44-42-.
What are the key properties of 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin?
8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin has a molecular weight of 693.65 g/mol, XLogP of 11.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin is sourced from PubChem (CID 174692197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).