5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate

C46H28N6O2Sn — CID 139081377

IUPAC5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate
SMILES[N-]=C=O.[N-]=C=O.[Sn+2].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.2CNO.Sn/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;2*2-1-3;/h1-28H;;;/q;2*-1;+2
InChIKeyHFHXTMFTWMCUEL-UHFFFAOYSA-N
MW815.48 g/mol
LogP7.31
Rot. Bonds4

About 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate

5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate (PubChem CID 139081377) has the molecular formula C46H28N6O2Sn and a molecular weight of 815.48 g/mol. Its IUPAC name is 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate.

Molecular Properties

Compound Name5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate
PubChem CID139081377
Molecular FormulaC46H28N6O2Sn
Molecular Weight815.48 g/mol
Exact Mass816.13
IUPAC Name5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate
SMILES[N-]=C=O.[N-]=C=O.[Sn+2].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.2CNO.Sn/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;2*2-1-3;/h1-28H;;;/q;2*-1;+2
InChIKeyHFHXTMFTWMCUEL-UHFFFAOYSA-N
XLogP7.31
TPSA135.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.48
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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
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
(Nitrato-kappaO)oxido(tetraphenylporphyrinato-kappa^4^N)molybdenum(V) benzene solvate
CID 139075358

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate?
The IUPAC name of 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate (CID 139081377) is 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate.
What is the SMILES notation for 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate?
The canonical SMILES for 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate is [N-]=C=O.[N-]=C=O.[Sn+2].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.
What is the InChIKey of 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate?
The InChIKey is HFHXTMFTWMCUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.2CNO.Sn/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;2*2-1-3;/h1-28H;;;/q;2*-1;+2.
What are the key properties of 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate?
5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate has a molecular weight of 815.48 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+);diisocyanate is sourced from PubChem (CID 139081377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).