benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate

C50H34MoN5O4 — CID 139075358

IUPACbenzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate
SMILESO=[N+]([O-])[O-].[Mo+3].[O-2].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccccc1
InChIInChI=1S/C44H28N4.C6H6.Mo.NO3.O/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-2-4-6-5-3-1;;2-1(3)4;/h1-28H;1-6H;;;/q;;+3;-1;-2
InChIKeyFBNVVDKNPNSJAB-UHFFFAOYSA-N
MW864.79 g/mol
LogP9.23
Rot. Bonds4

About benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate

benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate (PubChem CID 139075358) has the molecular formula C50H34MoN5O4 and a molecular weight of 864.79 g/mol. Its IUPAC name is benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate.

Molecular Properties

Compound Namebenzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate
PubChem CID139075358
Molecular FormulaC50H34MoN5O4
Molecular Weight864.79 g/mol
Exact Mass866.17
IUPAC Namebenzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate
SMILESO=[N+]([O-])[O-].[Mo+3].[O-2].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccccc1
InChIInChI=1S/C44H28N4.C6H6.Mo.NO3.O/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-2-4-6-5-3-1;;2-1(3)4;/h1-28H;1-6H;;;/q;;+3;-1;-2
InChIKeyFBNVVDKNPNSJAB-UHFFFAOYSA-N
XLogP9.23
TPSA151.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.79
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Cobalt;2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
CID 139142125
Aqua(5,10,15,20-tetraphenylporphyrinato-kappa^4^N)manganese(III) trifluoromethanesulfonate
CID 168326422
Dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide
CID 139037698
Copper;5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
CID 139040016
Vanadyl mesopentafluorophenylporphyrine
CID 139056325
[tetrakis(4-iodophenyl)porphyrinato]zinc(II)
CID 139060176
Nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139066023
Bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139066839
[Fe(TTP)(THF)~2~]
CID 139067780
(dimethylformamide)(tetraphenylporphyrinato)zinc(II)
CID 139068876
(Dimethylacetamide)(tetraphenylporphyrinato)zinc(II)
CID 139070307
(2,3,5,10,12,13,15,20-Octaaphenylporphinato)copper(II) 1,1,2,2-tetrachloroethane solvate
CID 139074335

Frequently Asked Questions

What is the IUPAC name of benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate?
The IUPAC name of benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate (CID 139075358) is benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate.
What is the SMILES notation for benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate?
The canonical SMILES for benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate is O=[N+]([O-])[O-].[Mo+3].[O-2].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccccc1.
What is the InChIKey of benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate?
The InChIKey is FBNVVDKNPNSJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.C6H6.Mo.NO3.O/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-2-4-6-5-3-1;;2-1(3)4;/h1-28H;1-6H;;;/q;;+3;-1;-2.
What are the key properties of benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate?
benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate has a molecular weight of 864.79 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;molybdenum(3+);oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrate is sourced from PubChem (CID 139075358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).