(1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)

C48H24GdN13 — CID 139054496

IUPAC(1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)
SMILES[Gd+3].c1ccc2c(c1)C1=N/C2=N\[C@@]23N=C(/N=c4\[n-]/c(c5ccccc45)=N\[C@]4(N=C(/N=c5\[n-]/c(c6ccccc56)=N\2)c2ccccc24)/N=c2\[n-]/c(c4ccccc24)=N\1)c1ccccc13
InChIInChI=1S/C48H24N13.Gd/c1-5-17-29-25(13-1)37-49-38-26-14-2-6-18-30(26)42(51-38)57-48-36-24-12-10-22-34(36)46(61-48)55-39-27-15-3-7-19-31(27)43(52-39)58-47(56-41(29)50-37)35-23-11-9-21-33(35)45(60-47)54-40-28-16-4-8-20-32(28)44(53-40)59-48;/h1-24H;/q-3;+3/t47-,48-;/m1./s1
InChIKeyGUTXHBVWIUDTBU-YQGNRGSNSA-N
MW940.06 g/mol
LogP3.51
Rot. Bonds

About (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)

(1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+) (PubChem CID 139054496) has the molecular formula C48H24GdN13 and a molecular weight of 940.06 g/mol. Its IUPAC name is (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+).

Molecular Properties

Compound Name(1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)
PubChem CID139054496
Molecular FormulaC48H24GdN13
Molecular Weight940.06 g/mol
Exact Mass940.15
IUPAC Name(1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)
SMILES[Gd+3].c1ccc2c(c1)C1=N/C2=N\[C@@]23N=C(/N=c4\[n-]/c(c5ccccc45)=N\[C@]4(N=C(/N=c5\[n-]/c(c6ccccc56)=N\2)c2ccccc24)/N=c2\[n-]/c(c4ccccc24)=N\1)c1ccccc13
InChIInChI=1S/C48H24N13.Gd/c1-5-17-29-25(13-1)37-49-38-26-14-2-6-18-30(26)42(51-38)57-48-36-24-12-10-22-34(36)46(61-48)55-39-27-15-3-7-19-31(27)43(52-39)58-47(56-41(29)50-37)35-23-11-9-21-33(35)45(60-47)54-40-28-16-4-8-20-32(28)44(53-40)59-48;/h1-24H;/q-3;+3/t47-,48-;/m1./s1
InChIKeyGUTXHBVWIUDTBU-YQGNRGSNSA-N
XLogP3.51
TPSA165.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500940.06
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)?
The IUPAC name of (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+) (CID 139054496) is (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+).
What is the SMILES notation for (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)?
The canonical SMILES for (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+) is [Gd+3].c1ccc2c(c1)C1=N/C2=N\[C@@]23N=C(/N=c4\[n-]/c(c5ccccc45)=N\[C@]4(N=C(/N=c5\[n-]/c(c6ccccc56)=N\2)c2ccccc24)/N=c2\[n-]/c(c4ccccc24)=N\1)c1ccccc13.
What is the InChIKey of (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)?
The InChIKey is GUTXHBVWIUDTBU-YQGNRGSNSA-N. The full InChI is InChI=1S/C48H24N13.Gd/c1-5-17-29-25(13-1)37-49-38-26-14-2-6-18-30(26)42(51-38)57-48-36-24-12-10-22-34(36)46(61-48)55-39-27-15-3-7-19-31(27)43(52-39)58-47(56-41(29)50-37)35-23-11-9-21-33(35)45(60-47)54-40-28-16-4-8-20-32(28)44(53-40)59-48;/h1-24H;/q-3;+3/t47-,48-;/m1./s1.
What are the key properties of (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)?
(1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+) has a molecular weight of 940.06 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+) is sourced from PubChem (CID 139054496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).