tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate

C44H24N4O12S4Sn — CID 87529798

IUPACtin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC2=N3)cc1.[Sn+4]
InChIInChI=1S/C44H28N4O12S4.Sn/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q;+4/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyRBTCVJAHOLHBMT-DAJBKUBHSA-J
MW1047.67 g/mol
LogP4.92
Rot. Bonds8

About tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate

tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate (PubChem CID 87529798) has the molecular formula C44H24N4O12S4Sn and a molecular weight of 1047.67 g/mol. Its IUPAC name is tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate.

Molecular Properties

Compound Nametin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate
PubChem CID87529798
Molecular FormulaC44H24N4O12S4Sn
Molecular Weight1047.67 g/mol
Exact Mass1047.93
IUPAC Nametin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC2=N3)cc1.[Sn+4]
InChIInChI=1S/C44H28N4O12S4.Sn/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q;+4/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyRBTCVJAHOLHBMT-DAJBKUBHSA-J
XLogP4.92
TPSA278.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.67
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate?
The IUPAC name of tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate (CID 87529798) is tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate.
What is the SMILES notation for tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate?
The canonical SMILES for tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)[O-])cc3)=C3/C=CC2=N3)cc1.[Sn+4].
What is the InChIKey of tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate?
The InChIKey is RBTCVJAHOLHBMT-DAJBKUBHSA-J. The full InChI is InChI=1S/C44H28N4O12S4.Sn/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q;+4/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate?
tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate has a molecular weight of 1047.67 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate is sourced from PubChem (CID 87529798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).