tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))

C102H93Cl3Fe2N12O12 — CID 173085547

IUPACtris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))
SMILESC=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.[Fe+3].[Fe+3]
InChIInChI=1S/3C34H33ClN4O4.2Fe/c3*1-7-20-19(6)33-32(35)34-21(8-2)16(3)26(38-34)13-24-17(4)22(9-11-30(40)41)28(36-24)15-29-23(10-12-31(42)43)18(5)25(37-29)14-27(20)39-33;;/h3*7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43);;/q;;;2*+3/p-6/b3*24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,33-32+,34-32+;;
InChIKeyKYASRIZDMNLQOJ-AXANMDOPSA-H
MW1896.99 g/mol
LogP15.55
Rot. Bonds24

About tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))

tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) (PubChem CID 173085547) has the molecular formula C102H93Cl3Fe2N12O12 and a molecular weight of 1896.99 g/mol. Its IUPAC name is tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)).

Molecular Properties

Compound Nametris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))
PubChem CID173085547
Molecular FormulaC102H93Cl3Fe2N12O12
Molecular Weight1896.99 g/mol
Exact Mass1894.48
IUPAC Nametris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))
SMILESC=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.[Fe+3].[Fe+3]
InChIInChI=1S/3C34H33ClN4O4.2Fe/c3*1-7-20-19(6)33-32(35)34-21(8-2)16(3)26(38-34)13-24-17(4)22(9-11-30(40)41)28(36-24)15-29-23(10-12-31(42)43)18(5)25(37-29)14-27(20)39-33;;/h3*7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43);;/q;;;2*+3/p-6/b3*24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,33-32+,34-32+;;
InChIKeyKYASRIZDMNLQOJ-AXANMDOPSA-H
XLogP15.55
TPSA412.86 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001896.99
LogP ≤ 515.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))?
The IUPAC name of tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) (CID 173085547) is tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)).
What is the SMILES notation for tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))?
The canonical SMILES for tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) is C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2Cl)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c1C.[Fe+3].[Fe+3].
What is the InChIKey of tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))?
The InChIKey is KYASRIZDMNLQOJ-AXANMDOPSA-H. The full InChI is InChI=1S/3C34H33ClN4O4.2Fe/c3*1-7-20-19(6)33-32(35)34-21(8-2)16(3)26(38-34)13-24-17(4)22(9-11-30(40)41)28(36-24)15-29-23(10-12-31(42)43)18(5)25(37-29)14-27(20)39-33;;/h3*7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43);;/q;;;2*+3/p-6/b3*24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,33-32+,34-32+;;.
What are the key properties of tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))?
tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) has a molecular weight of 1896.99 g/mol, XLogP of 15.55, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) is sourced from PubChem (CID 173085547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).