gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride

C44H32ClGaN4 — CID 175401527

IUPACgallane;2,3,5,7-tetraphenylporphyrin;hydrochloride
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.Cl.[GaH3]
InChIInChI=1S/C44H28N4.ClH.Ga.3H/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;;;;;/h1-28H;1H;;;;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;;;;;
InChIKeyVYUQFKGPWBRIGE-JRLKMXCDSA-N
MW721.94 g/mol
LogP8.93
Rot. Bonds4

About gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride

gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride (PubChem CID 175401527) has the molecular formula C44H32ClGaN4 and a molecular weight of 721.94 g/mol. Its IUPAC name is gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride.

Molecular Properties

Compound Namegallane;2,3,5,7-tetraphenylporphyrin;hydrochloride
PubChem CID175401527
Molecular FormulaC44H32ClGaN4
Molecular Weight721.94 g/mol
Exact Mass720.16
IUPAC Namegallane;2,3,5,7-tetraphenylporphyrin;hydrochloride
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.Cl.[GaH3]
InChIInChI=1S/C44H28N4.ClH.Ga.3H/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;;;;;/h1-28H;1H;;;;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;;;;;
InChIKeyVYUQFKGPWBRIGE-JRLKMXCDSA-N
XLogP8.93
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride?
The IUPAC name of gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride (CID 175401527) is gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride.
What is the SMILES notation for gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride?
The canonical SMILES for gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride is C1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.Cl.[GaH3].
What is the InChIKey of gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride?
The InChIKey is VYUQFKGPWBRIGE-JRLKMXCDSA-N. The full InChI is InChI=1S/C44H28N4.ClH.Ga.3H/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;;;;;/h1-28H;1H;;;;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;;;;;.
What are the key properties of gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride?
gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride has a molecular weight of 721.94 g/mol, XLogP of 8.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride is sourced from PubChem (CID 175401527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).