5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin

C48H38N4 — CID 135440475

IUPAC5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1cccc(-c2c3nc(c(-c4cccc(C)c4)c4ccc([nH]4)c(-c4cccc(C)c4)c4nc(c(-c5cccc(C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38N4/c1-29-9-5-13-33(25-29)45-37-17-19-39(49-37)46(34-14-6-10-30(2)26-34)41-21-23-43(51-41)48(36-16-8-12-32(4)28-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-15-7-11-31(3)27-35/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyVTJYAROBIDZWEY-PJEPRTEXSA-N
MW670.86 g/mol
LogP12.56
Rot. Bonds4

About 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin (PubChem CID 135440475) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin
PubChem CID135440475
Molecular FormulaC48H38N4
Molecular Weight670.86 g/mol
Exact Mass670.31
IUPAC Name5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1cccc(-c2c3nc(c(-c4cccc(C)c4)c4ccc([nH]4)c(-c4cccc(C)c4)c4nc(c(-c5cccc(C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38N4/c1-29-9-5-13-33(25-29)45-37-17-19-39(49-37)46(34-14-6-10-30(2)26-34)41-21-23-43(51-41)48(36-16-8-12-32(4)28-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-15-7-11-31(3)27-35/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyVTJYAROBIDZWEY-PJEPRTEXSA-N
XLogP12.56
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 512.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin (CID 135440475) is 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin is Cc1cccc(-c2c3nc(c(-c4cccc(C)c4)c4ccc([nH]4)c(-c4cccc(C)c4)c4nc(c(-c5cccc(C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin?
The InChIKey is VTJYAROBIDZWEY-PJEPRTEXSA-N. The full InChI is InChI=1S/C48H38N4/c1-29-9-5-13-33(25-29)45-37-17-19-39(49-37)46(34-14-6-10-30(2)26-34)41-21-23-43(51-41)48(36-16-8-12-32(4)28-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-15-7-11-31(3)27-35/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-.
What are the key properties of 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin has a molecular weight of 670.86 g/mol, XLogP of 12.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3-methylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135440475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).