bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc

C74H44N8O4Zn — CID 137234362

IUPACbis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc
SMILESO=C(O)c1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2.O=C(O)c1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2.[Zn]
InChIInChI=1S/2C37H22N4O2.Zn/c2*42-37(43)34-35-26-15-7-5-13-24(26)32(40-35)18-30-22-11-3-1-9-20(22)28(38-30)17-29-21-10-2-4-12-23(21)31(39-29)19-33-25-14-6-8-16-27(25)36(34)41-33;/h2*1-19,38,41H,(H,42,43);/b2*28-17-,29-17-,30-18-,31-19-,32-18-,33-19-,35-34+,36-34+;
InChIKeyOFRLTBLCLNOTQW-VZJBMTHFSA-N
MW1174.61 g/mol
LogP17.97
Rot. Bonds2

About bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc

bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc (PubChem CID 137234362) has the molecular formula C74H44N8O4Zn and a molecular weight of 1174.61 g/mol. Its IUPAC name is bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc.

Molecular Properties

Compound Namebis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc
PubChem CID137234362
Molecular FormulaC74H44N8O4Zn
Molecular Weight1174.61 g/mol
Exact Mass1172.28
IUPAC Namebis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc
SMILESO=C(O)c1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2.O=C(O)c1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2.[Zn]
InChIInChI=1S/2C37H22N4O2.Zn/c2*42-37(43)34-35-26-15-7-5-13-24(26)32(40-35)18-30-22-11-3-1-9-20(22)28(38-30)17-29-21-10-2-4-12-23(21)31(39-29)19-33-25-14-6-8-16-27(25)36(34)41-33;/h2*1-19,38,41H,(H,42,43);/b2*28-17-,29-17-,30-18-,31-19-,32-18-,33-19-,35-34+,36-34+;
InChIKeyOFRLTBLCLNOTQW-VZJBMTHFSA-N
XLogP17.97
TPSA189.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.61
LogP ≤ 517.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc with MolForge

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
5-[4-[10,15,20-Tris[4-(3,5-dicarboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 44322946
4-[10,15,20-Tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 5479495
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137658592
Tetrakis(3,5-dicarboxyphenyl)porphyrin
CID 44240544
4-[10,15,20-Tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137646923
23-Methyl-5,10,15,20-tetrakis(4-carboxyphenyl)-21H,23H-porphine
CID 5479496
5-Phenyl-10,15,20-tri(4-carboxyphenyl)porphine
CID 135483732
5-(4-Carboxyphenyl)-10,15,20-tris(4-methylphenyl)-21H,23H-porphine
CID 135483734

Frequently Asked Questions

What is the IUPAC name of bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc?
The IUPAC name of bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc (CID 137234362) is bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc.
What is the SMILES notation for bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc?
The canonical SMILES for bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc is O=C(O)c1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2.O=C(O)c1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2.[Zn].
What is the InChIKey of bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc?
The InChIKey is OFRLTBLCLNOTQW-VZJBMTHFSA-N. The full InChI is InChI=1S/2C37H22N4O2.Zn/c2*42-37(43)34-35-26-15-7-5-13-24(26)32(40-35)18-30-22-11-3-1-9-20(22)28(38-30)17-29-21-10-2-4-12-23(21)31(39-29)19-33-25-14-6-8-16-27(25)36(34)41-33;/h2*1-19,38,41H,(H,42,43);/b2*28-17-,29-17-,30-18-,31-19-,32-18-,33-19-,35-34+,36-34+;.
What are the key properties of bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc?
bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc has a molecular weight of 1174.61 g/mol, XLogP of 17.97, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-2-carboxylic acid);zinc is sourced from PubChem (CID 137234362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).