tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride

C105H120Cl3Ga4N15O12 — CID 173203253

IUPACtetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.C[NH-].C[NH-].C[NH-].[Cl-].[Cl-].[Cl-].[Ga+3].[Ga+3].[Ga+3].[Ga+3]
InChIInChI=1S/3C34H38N4O4.3CH4N.3ClH.4Ga/c3*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;3*1-2;;;;;;;/h3*13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);3*2H,1H3;3*1H;;;;/q;;;3*-1;;;;4*+3/p-9/b3*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;;;;;;;;;
InChIKeyUVGWHSCZLPBHMV-KJRHFVNUSA-E
MW2169.46 g/mol
LogP6.43
Rot. Bonds24

About tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride

tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride (PubChem CID 173203253) has the molecular formula C105H120Cl3Ga4N15O12 and a molecular weight of 2169.46 g/mol. Its IUPAC name is tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride.

Molecular Properties

Compound Nametetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride
PubChem CID173203253
Molecular FormulaC105H120Cl3Ga4N15O12
Molecular Weight2169.46 g/mol
Exact Mass2163.53
IUPAC Nametetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.C[NH-].C[NH-].C[NH-].[Cl-].[Cl-].[Cl-].[Ga+3].[Ga+3].[Ga+3].[Ga+3]
InChIInChI=1S/3C34H38N4O4.3CH4N.3ClH.4Ga/c3*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;3*1-2;;;;;;;/h3*13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);3*2H,1H3;3*1H;;;;/q;;;3*-1;;;;4*+3/p-9/b3*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;;;;;;;;;
InChIKeyUVGWHSCZLPBHMV-KJRHFVNUSA-E
XLogP6.43
TPSA484.26 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002169.46
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride with MolForge

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Related Compounds

tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328
3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;manganese(2+)
CID 10054601
3-[7,13,18-tris(2-carboxylatoethyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 20849015
tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate
CID 155804851
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
disilver;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 87265351
calcium 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 68930646
18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
CID 56842004
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
3-[18-(2-carboxylatoethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;nickel(2+)
CID 87265171
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811

Frequently Asked Questions

What is the IUPAC name of tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride?
The IUPAC name of tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride (CID 173203253) is tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride.
What is the SMILES notation for tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride?
The canonical SMILES for tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride is CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3CC.C[NH-].C[NH-].C[NH-].[Cl-].[Cl-].[Cl-].[Ga+3].[Ga+3].[Ga+3].[Ga+3].
What is the InChIKey of tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride?
The InChIKey is UVGWHSCZLPBHMV-KJRHFVNUSA-E. The full InChI is InChI=1S/3C34H38N4O4.3CH4N.3ClH.4Ga/c3*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;3*1-2;;;;;;;/h3*13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);3*2H,1H3;3*1H;;;;/q;;;3*-1;;;;4*+3/p-9/b3*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;;;;;;;;;.
What are the key properties of tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride?
tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride has a molecular weight of 2169.46 g/mol, XLogP of 6.43, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride is sourced from PubChem (CID 173203253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).