tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate

C24H18N6O6 — CID 59896760

IUPACtritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILES[3H]OC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O[3H])cc3)nc(Nc3ccc(C(=O)O[3H])cc3)n2)cc1
InChIInChI=1S/C24H18N6O6/c31-19(32)13-1-7-16(8-2-13)25-22-28-23(26-17-9-3-14(4-10-17)20(33)34)30-24(29-22)27-18-11-5-15(6-12-18)21(35)36/h1-12H,(H,31,32)(H,33,34)(H,35,36)(H3,25,26,27,28,29,30)/i/hT3
InChIKeyNGJJZCPADSICRI-NPMFLBMYSA-N
MW492.47 g/mol
LogP4.20
Rot. Bonds9

About tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate

tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 59896760) has the molecular formula C24H18N6O6 and a molecular weight of 492.47 g/mol. Its IUPAC name is tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nametritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID59896760
Molecular FormulaC24H18N6O6
Molecular Weight492.47 g/mol
Exact Mass492.15
IUPAC Nametritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILES[3H]OC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O[3H])cc3)nc(Nc3ccc(C(=O)O[3H])cc3)n2)cc1
InChIInChI=1S/C24H18N6O6/c31-19(32)13-1-7-16(8-2-13)25-22-28-23(26-17-9-3-14(4-10-17)20(33)34)30-24(29-22)27-18-11-5-15(6-12-18)21(35)36/h1-12H,(H,31,32)(H,33,34)(H,35,36)(H3,25,26,27,28,29,30)/i/hT3
InChIKeyNGJJZCPADSICRI-NPMFLBMYSA-N
XLogP4.20
TPSA186.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.47
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 59896760) is tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is [3H]OC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O[3H])cc3)nc(Nc3ccc(C(=O)O[3H])cc3)n2)cc1.
What is the InChIKey of tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is NGJJZCPADSICRI-NPMFLBMYSA-N. The full InChI is InChI=1S/C24H18N6O6/c31-19(32)13-1-7-16(8-2-13)25-22-28-23(26-17-9-3-14(4-10-17)20(33)34)30-24(29-22)27-18-11-5-15(6-12-18)21(35)36/h1-12H,(H,31,32)(H,33,34)(H,35,36)(H3,25,26,27,28,29,30)/i/hT3.
What are the key properties of tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 492.47 g/mol, XLogP of 4.20, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 59896760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).