(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate

C47H32N4O2 — CID 154636881

IUPAC(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2ccccc2)c2c(-c3ccccc3)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1)C=C5)[nH]4)C=C3c1ccccc1
InChIInChI=1S/C47H32N4O2/c1-2-42(52)53-47-41-30-37-26-25-35(49-37)27-34-23-24-36(48-34)28-38-29-40(31-15-7-3-8-16-31)45(50-38)43(32-17-9-4-10-18-32)46(44(47)33-19-11-5-12-20-33)51(41)39-21-13-6-14-22-39/h2-30,48H,1H2/b34-27-,35-27-,36-28-,37-30-,38-28-,41-30-,45-43-,46-43-
InChIKeyXGQNBWQCSFATLN-SUONUOJWSA-N
MW684.80 g/mol
LogP10.96
Rot. Bonds6

About (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate

(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate (PubChem CID 154636881) has the molecular formula C47H32N4O2 and a molecular weight of 684.80 g/mol. Its IUPAC name is (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate
PubChem CID154636881
Molecular FormulaC47H32N4O2
Molecular Weight684.80 g/mol
Exact Mass684.25
IUPAC Name(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2ccccc2)c2c(-c3ccccc3)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1)C=C5)[nH]4)C=C3c1ccccc1
InChIInChI=1S/C47H32N4O2/c1-2-42(52)53-47-41-30-37-26-25-35(49-37)27-34-23-24-36(48-34)28-38-29-40(31-15-7-3-8-16-31)45(50-38)43(32-17-9-4-10-18-32)46(44(47)33-19-11-5-12-20-33)51(41)39-21-13-6-14-22-39/h2-30,48H,1H2/b34-27-,35-27-,36-28-,37-30-,38-28-,41-30-,45-43-,46-43-
InChIKeyXGQNBWQCSFATLN-SUONUOJWSA-N
XLogP10.96
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl)ethanone
CID 137225760
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
3,5-diphenyl-2,7-di(phenyl)-21,23-dihydroporphyrin;oxovanadium(2+)
CID 137217001

Frequently Asked Questions

What is the IUPAC name of (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate?
The IUPAC name of (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate (CID 154636881) is (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate.
What is the SMILES notation for (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate?
The canonical SMILES for (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate is C=CC(=O)Oc1c(-c2ccccc2)c2c(-c3ccccc3)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1)C=C5)[nH]4)C=C3c1ccccc1.
What is the InChIKey of (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate?
The InChIKey is XGQNBWQCSFATLN-SUONUOJWSA-N. The full InChI is InChI=1S/C47H32N4O2/c1-2-42(52)53-47-41-30-37-26-25-35(49-37)27-34-23-24-36(48-34)28-38-29-40(31-15-7-3-8-16-31)45(50-38)43(32-17-9-4-10-18-32)46(44(47)33-19-11-5-12-20-33)51(41)39-21-13-6-14-22-39/h2-30,48H,1H2/b34-27-,35-27-,36-28-,37-30-,38-28-,41-30-,45-43-,46-43-.
What are the key properties of (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate?
(3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate has a molecular weight of 684.80 g/mol, XLogP of 10.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7,21-tetraphenyl-23H-porphyrin-2-yl) prop-2-enoate is sourced from PubChem (CID 154636881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).