5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin

C56H64N4 — CID 146157249

IUPAC5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin
SMILESCc1cc(C)c(C2c3ccc([nH]3)C(c3c(C)cc(C)cc3C)C3C=CC(N3)C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)C3C=CC2N3)c(C)c1
InChIInChI=1S/C56H64N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28,41,43,46,48,53-60H,1-12H3
InChIKeyDLVKXLISDGKTSF-UHFFFAOYSA-N
MW793.16 g/mol
LogP12.08
Rot. Bonds4

About 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin

5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin (PubChem CID 146157249) has the molecular formula C56H64N4 and a molecular weight of 793.16 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin
PubChem CID146157249
Molecular FormulaC56H64N4
Molecular Weight793.16 g/mol
Exact Mass792.51
IUPAC Name5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin
SMILESCc1cc(C)c(C2c3ccc([nH]3)C(c3c(C)cc(C)cc3C)C3C=CC(N3)C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)C3C=CC2N3)c(C)c1
InChIInChI=1S/C56H64N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28,41,43,46,48,53-60H,1-12H3
InChIKeyDLVKXLISDGKTSF-UHFFFAOYSA-N
XLogP12.08
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.16
LogP ≤ 512.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin (CID 146157249) is 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin is Cc1cc(C)c(C2c3ccc([nH]3)C(c3c(C)cc(C)cc3C)C3C=CC(N3)C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)C3C=CC2N3)c(C)c1.
What is the InChIKey of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin?
The InChIKey is DLVKXLISDGKTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28,41,43,46,48,53-60H,1-12H3.
What are the key properties of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin?
5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin has a molecular weight of 793.16 g/mol, XLogP of 12.08, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin is sourced from PubChem (CID 146157249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).