2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol

C69H54N12O — CID 175609091

IUPAC2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol
SMILESOc1c(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=CC2)N3)C=C4)cc(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=CC2)N3)C=C4)cc1CC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3
InChIInChI=1S/C69H54N12O/c82-66-43(37-68-23-20-61(80-68)34-58-11-8-49(74-58)28-46-2-5-52(71-46)31-55-14-17-64(40-68)77-55)25-42(36-67-22-19-60(79-67)33-57-10-7-48(73-57)27-45-1-4-51(70-45)30-54-13-16-63(39-67)76-54)26-44(66)38-69-24-21-62(81-69)35-59-12-9-50(75-59)29-47-3-6-53(72-47)32-56-15-18-65(41-69)78-56/h1-21,25-35,39-41,70-72,79-82H,22-24,36-38H2
InChIKeyDUJMXIIMPLSKTF-UHFFFAOYSA-N
MW1067.27 g/mol
LogP6.04
Rot. Bonds6

About 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol

2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol (PubChem CID 175609091) has the molecular formula C69H54N12O and a molecular weight of 1067.27 g/mol. Its IUPAC name is 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol.

Molecular Properties

Compound Name2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol
PubChem CID175609091
Molecular FormulaC69H54N12O
Molecular Weight1067.27 g/mol
Exact Mass1066.45
IUPAC Name2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol
SMILESOc1c(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=CC2)N3)C=C4)cc(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=CC2)N3)C=C4)cc1CC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3
InChIInChI=1S/C69H54N12O/c82-66-43(37-68-23-20-61(80-68)34-58-11-8-49(74-58)28-46-2-5-52(71-46)31-55-14-17-64(40-68)77-55)25-42(36-67-22-19-60(79-67)33-57-10-7-48(73-57)27-45-1-4-51(70-45)30-54-13-16-63(39-67)76-54)26-44(66)38-69-24-21-62(81-69)35-59-12-9-50(75-59)29-47-3-6-53(72-47)32-56-15-18-65(41-69)78-56/h1-21,25-35,39-41,70-72,79-82H,22-24,36-38H2
InChIKeyDUJMXIIMPLSKTF-UHFFFAOYSA-N
XLogP6.04
TPSA177.85 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.27
LogP ≤ 56.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol?
The IUPAC name of 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol (CID 175609091) is 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol.
What is the SMILES notation for 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol?
The canonical SMILES for 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol is Oc1c(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=CC2)N3)C=C4)cc(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=CC2)N3)C=C4)cc1CC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3.
What is the InChIKey of 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol?
The InChIKey is DUJMXIIMPLSKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54N12O/c82-66-43(37-68-23-20-61(80-68)34-58-11-8-49(74-58)28-46-2-5-52(71-46)31-55-14-17-64(40-68)77-55)25-42(36-67-22-19-60(79-67)33-57-10-7-48(73-57)27-45-1-4-51(70-45)30-54-13-16-63(39-67)76-54)26-44(66)38-69-24-21-62(81-69)35-59-12-9-50(75-59)29-47-3-6-53(72-47)32-56-15-18-65(41-69)78-56/h1-21,25-35,39-41,70-72,79-82H,22-24,36-38H2.
What are the key properties of 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol?
2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol has a molecular weight of 1067.27 g/mol, XLogP of 6.04, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(21,23-dihydro-2H-porphyrin-1-ylmethyl)phenol is sourced from PubChem (CID 175609091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).