1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone

C46H32N4O — CID 137225760

IUPAC1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone
SMILESCC(=O)c1c(-c2ccccc2)c2c(-c3ccccc3)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1)C=C5)[nH]4)C=C3c1ccccc1
InChIInChI=1S/C46H32N4O/c1-30(51)42-41-29-37-25-24-35(48-37)26-34-22-23-36(47-34)27-38-28-40(31-14-6-2-7-15-31)45(49-38)44(33-18-10-4-11-19-33)46(43(42)32-16-8-3-9-17-32)50(41)39-20-12-5-13-21-39/h2-29,47H,1H3/b34-26-,35-26-,36-27-,37-29-,38-27-,41-29-,45-44-,46-44-
InChIKeyLQOPAWODERSBKI-MCZKKHFVSA-N
MW656.79 g/mol
LogP11.07
Rot. Bonds5

About 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone

1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone (PubChem CID 137225760) has the molecular formula C46H32N4O and a molecular weight of 656.79 g/mol. Its IUPAC name is 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone
PubChem CID137225760
Molecular FormulaC46H32N4O
Molecular Weight656.79 g/mol
Exact Mass656.26
IUPAC Name1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone
SMILESCC(=O)c1c(-c2ccccc2)c2c(-c3ccccc3)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1)C=C5)[nH]4)C=C3c1ccccc1
InChIInChI=1S/C46H32N4O/c1-30(51)42-41-29-37-25-24-35(48-37)26-34-22-23-36(47-34)27-38-28-40(31-14-6-2-7-15-31)45(49-38)44(33-18-10-4-11-19-33)46(43(42)32-16-8-3-9-17-32)50(41)39-20-12-5-13-21-39/h2-29,47H,1H3/b34-26-,35-26-,36-27-,37-29-,38-27-,41-29-,45-44-,46-44-
InChIKeyLQOPAWODERSBKI-MCZKKHFVSA-N
XLogP11.07
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate
CID 154636881
8-(4-bromophenyl)-10,12,13,23-tetraphenyl-21H-porphyrin
CID 175252389
8-bromo-10,12,13,23-tetraphenyl-21H-porphyrin
CID 174692197
(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
gallane;2,3,5,7-tetraphenyl-21,23-dihydroporphyrin
CID 173010365
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
cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid
CID 175763649

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone?
The IUPAC name of 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone (CID 137225760) is 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone.
What is the SMILES notation for 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone?
The canonical SMILES for 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone is CC(=O)c1c(-c2ccccc2)c2c(-c3ccccc3)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1)C=C5)[nH]4)C=C3c1ccccc1.
What is the InChIKey of 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone?
The InChIKey is LQOPAWODERSBKI-MCZKKHFVSA-N. The full InChI is InChI=1S/C46H32N4O/c1-30(51)42-41-29-37-25-24-35(48-37)26-34-22-23-36(47-34)27-38-28-40(31-14-6-2-7-15-31)45(49-38)44(33-18-10-4-11-19-33)46(43(42)32-16-8-3-9-17-32)50(41)39-20-12-5-13-21-39/h2-29,47H,1H3/b34-26-,35-26-,36-27-,37-29-,38-27-,41-29-,45-44-,46-44-.
What are the key properties of 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone?
1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone has a molecular weight of 656.79 g/mol, XLogP of 11.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone is sourced from PubChem (CID 137225760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).