4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin

C38H36N4 — CID 91177110

IUPAC4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin
SMILESCc1cc(C)c(C2=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC4(c5c(C)cc(C)cc5C)C=CC2N4)C=C3)c(C)c1
InChIInChI=1S/C38H36N4/c1-22-15-24(3)35(25(4)16-22)36-33-12-11-31(41-33)20-29-8-7-28(39-29)19-30-9-10-32(40-30)21-38(14-13-34(36)42-38)37-26(5)17-23(2)18-27(37)6/h7-21,34,39,42H,1-6H3
InChIKeyMDDSKOROUWILBA-UHFFFAOYSA-N
MW548.73 g/mol
LogP6.18
Rot. Bonds2

About 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin

4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin (PubChem CID 91177110) has the molecular formula C38H36N4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin.

Molecular Properties

Compound Name4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin
PubChem CID91177110
Molecular FormulaC38H36N4
Molecular Weight548.73 g/mol
Exact Mass548.29
IUPAC Name4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin
SMILESCc1cc(C)c(C2=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC4(c5c(C)cc(C)cc5C)C=CC2N4)C=C3)c(C)c1
InChIInChI=1S/C38H36N4/c1-22-15-24(3)35(25(4)16-22)36-33-12-11-31(41-33)20-29-8-7-28(39-29)19-30-9-10-32(40-30)21-38(14-13-34(36)42-38)37-26(5)17-23(2)18-27(37)6/h7-21,34,39,42H,1-6H3
InChIKeyMDDSKOROUWILBA-UHFFFAOYSA-N
XLogP6.18
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Tetraphenylporphyrine
CID 129707998
N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine
CID 129275940
5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole
CID 134255155
ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine
CID 145056515
N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane
CID 145056851
ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine
CID 145056883
[(E)-1-amino-3-[(Z)-3-[[4-[[1-(2,6-dimethylphenyl)ethenylamino]methyl]phenyl]methylimino]-1-(2-methylphenyl)but-1-enyl]iminobut-1-en-2-yl] thiohypofluorite
CID 145500222
1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin
CID 152744726
3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine
CID 175619151
7-[(1S,2S)-1,2-diphenyl-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]ethyl]imino-N-propan-2-ylcyclohepta-1,3,5-trien-1-amine
CID 16079142
Dihydrobenzoporphyrin
CID 88457771
(7Z,18Z,28Z)-2,12,14,24,32,33-hexaethyl-6,8,18,20,27,29-hexamethyl-5,9,17,21,26,30-hexazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,5,7,11,13,15(33),18,20,23(32),26,28-dodecaene
CID 101902097

Frequently Asked Questions

What is the IUPAC name of 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin?
The IUPAC name of 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin (CID 91177110) is 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin.
What is the SMILES notation for 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin?
The canonical SMILES for 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin is Cc1cc(C)c(C2=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC4(c5c(C)cc(C)cc5C)C=CC2N4)C=C3)c(C)c1.
What is the InChIKey of 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin?
The InChIKey is MDDSKOROUWILBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4/c1-22-15-24(3)35(25(4)16-22)36-33-12-11-31(41-33)20-29-8-7-28(39-29)19-30-9-10-32(40-30)21-38(14-13-34(36)42-38)37-26(5)17-23(2)18-27(37)6/h7-21,34,39,42H,1-6H3.
What are the key properties of 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin?
4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin has a molecular weight of 548.73 g/mol, XLogP of 6.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin is sourced from PubChem (CID 91177110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).