manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin

C50H37BMnN4O2 — CID 174662731

IUPACmanganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
SMILESC1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.OB(O)c1ccccc1.[Mn]
InChIInChI=1S/C44H30N4.C6H7BO2.Mn/c1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;8-7(9)6-4-2-1-3-5-6;/h1-29,45H;1-5,8-9H;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;
InChIKeyISPZZGZMOUPZRO-MUGWHKBPSA-N
MW791.62 g/mol
LogP10.48
Rot. Bonds5

About manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin

manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin (PubChem CID 174662731) has the molecular formula C50H37BMnN4O2 and a molecular weight of 791.62 g/mol. Its IUPAC name is manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin.

Molecular Properties

Compound Namemanganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
PubChem CID174662731
Molecular FormulaC50H37BMnN4O2
Molecular Weight791.62 g/mol
Exact Mass791.24
IUPAC Namemanganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
SMILESC1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.OB(O)c1ccccc1.[Mn]
InChIInChI=1S/C44H30N4.C6H7BO2.Mn/c1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;8-7(9)6-4-2-1-3-5-6;/h1-29,45H;1-5,8-9H;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;
InChIKeyISPZZGZMOUPZRO-MUGWHKBPSA-N
XLogP10.48
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.62
LogP ≤ 510.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin 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 manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin?
The IUPAC name of manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin (CID 174662731) is manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin.
What is the SMILES notation for manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin?
The canonical SMILES for manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin is C1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.OB(O)c1ccccc1.[Mn].
What is the InChIKey of manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin?
The InChIKey is ISPZZGZMOUPZRO-MUGWHKBPSA-N. The full InChI is InChI=1S/C44H30N4.C6H7BO2.Mn/c1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;8-7(9)6-4-2-1-3-5-6;/h1-29,45H;1-5,8-9H;/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;;.
What are the key properties of manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin?
manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin has a molecular weight of 791.62 g/mol, XLogP of 10.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin is sourced from PubChem (CID 174662731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).