N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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

C58H50N16 — CID 157442677

IUPACN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.NCCNCCNCCN.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H18N8.C20H14N4.C6H18N4/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;7-1-3-9-5-6-10-4-2-8/h1-16H,(H2,33,34,35,36,37,38,39,40);1-12,21-22H;9-10H,1-8H2/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyGJYNMPOONNMZPU-KNOMHZDLSA-N
MW971.15 g/mol
LogP9.61
Rot. Bonds7

About N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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

N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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 (PubChem CID 157442677) has the molecular formula C58H50N16 and a molecular weight of 971.15 g/mol. Its IUPAC name is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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.

Molecular Properties

Compound NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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
PubChem CID157442677
Molecular FormulaC58H50N16
Molecular Weight971.15 g/mol
Exact Mass970.44
IUPAC NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.NCCNCCNCCN.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H18N8.C20H14N4.C6H18N4/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;7-1-3-9-5-6-10-4-2-8/h1-16H,(H2,33,34,35,36,37,38,39,40);1-12,21-22H;9-10H,1-8H2/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyGJYNMPOONNMZPU-KNOMHZDLSA-N
XLogP9.61
TPSA242.38 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500971.15
LogP ≤ 59.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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?
The IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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 (CID 157442677) is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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.
What is the SMILES notation for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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?
The canonical SMILES for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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 is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.NCCNCCNCCN.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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?
The InChIKey is GJYNMPOONNMZPU-KNOMHZDLSA-N. The full InChI is InChI=1S/C32H18N8.C20H14N4.C6H18N4/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;7-1-3-9-5-6-10-4-2-8/h1-16H,(H2,33,34,35,36,37,38,39,40);1-12,21-22H;9-10H,1-8H2/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;.
What are the key properties of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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?
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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 has a molecular weight of 971.15 g/mol, XLogP of 9.61, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;21,22-dihydroporphyrin;2,11,20,29,37,38,39,40-octazanonacyclo[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 is sourced from PubChem (CID 157442677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).