gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene

C48H26GdN11 — CID 134938384

IUPACgadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene
SMILES[Gd+3].c1ccc2c(c1)C1=NC2C23N=C(/N=c4\[n-]/c(c5ccccc45)=N\C4(N=C(/N=c5\[n-]/c(c6ccccc56)=N\2)c2ccccc24)C2[N-]/C(=N\1)c1ccccc12)c1ccccc13
InChIInChI=1S/C48H26N11.Gd/c1-3-15-27-25(13-1)37-47-35-23-11-9-21-33(35)45(58-47)54-42-30-18-6-8-20-32(30)44(53-42)57-48(38-26-14-2-4-16-28(26)40(50-38)51-39(27)49-37)36-24-12-10-22-34(36)46(59-48)55-41-29-17-5-7-19-31(29)43(52-41)56-47;/h1-24,37-38H;/q-3;+3
InChIKeyIRLDIIQOMLSJAS-UHFFFAOYSA-N
MW914.06 g/mol
LogP5.72
Rot. Bonds

About gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene

gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene (PubChem CID 134938384) has the molecular formula C48H26GdN11 and a molecular weight of 914.06 g/mol. Its IUPAC name is gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene.

Molecular Properties

Compound Namegadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene
PubChem CID134938384
Molecular FormulaC48H26GdN11
Molecular Weight914.06 g/mol
Exact Mass914.16
IUPAC Namegadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene
SMILES[Gd+3].c1ccc2c(c1)C1=NC2C23N=C(/N=c4\[n-]/c(c5ccccc45)=N\C4(N=C(/N=c5\[n-]/c(c6ccccc56)=N\2)c2ccccc24)C2[N-]/C(=N\1)c1ccccc12)c1ccccc13
InChIInChI=1S/C48H26N11.Gd/c1-3-15-27-25(13-1)37-47-35-23-11-9-21-33(35)45(58-47)54-42-30-18-6-8-20-32(30)44(53-42)57-48(38-26-14-2-4-16-28(26)40(50-38)51-39(27)49-37)36-24-12-10-22-34(36)46(59-48)55-41-29-17-5-7-19-31(29)43(52-41)56-47;/h1-24,37-38H;/q-3;+3
InChIKeyIRLDIIQOMLSJAS-UHFFFAOYSA-N
XLogP5.72
TPSA141.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.06
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene?
The IUPAC name of gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene (CID 134938384) is gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene.
What is the SMILES notation for gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene?
The canonical SMILES for gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene is [Gd+3].c1ccc2c(c1)C1=NC2C23N=C(/N=c4\[n-]/c(c5ccccc45)=N\C4(N=C(/N=c5\[n-]/c(c6ccccc56)=N\2)c2ccccc24)C2[N-]/C(=N\1)c1ccccc12)c1ccccc13.
What is the InChIKey of gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene?
The InChIKey is IRLDIIQOMLSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N11.Gd/c1-3-15-27-25(13-1)37-47-35-23-11-9-21-33(35)45(58-47)54-42-30-18-6-8-20-32(30)44(53-42)57-48(38-26-14-2-4-16-28(26)40(50-38)51-39(27)49-37)36-24-12-10-22-34(36)46(59-48)55-41-29-17-5-7-19-31(29)43(52-41)56-47;/h1-24,37-38H;/q-3;+3.
What are the key properties of gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene?
gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene has a molecular weight of 914.06 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene is sourced from PubChem (CID 134938384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).