[2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate

C43H47N3O14 — CID 20702906

IUPAC[2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(-c2nc(-c3ccc(C=O)cc3OC(=O)OC(C)(C)C)nc(-c3ccc(OC(=O)OC(C)(C)C)cc3OC(=O)OC(C)(C)C)n2)c(C=O)c1
InChIInChI=1S/C43H47N3O14/c1-40(2,3)57-36(49)53-26-14-17-28(25(20-26)23-48)33-44-34(29-16-13-24(22-47)19-31(29)55-38(51)59-42(7,8)9)46-35(45-33)30-18-15-27(54-37(50)58-41(4,5)6)21-32(30)56-39(52)60-43(10,11)12/h13-23H,1-12H3
InChIKeyKAEGAKRUGDWLKD-UHFFFAOYSA-N
MW829.86 g/mol
LogP9.75
Rot. Bonds9

About [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate

[2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate (PubChem CID 20702906) has the molecular formula C43H47N3O14 and a molecular weight of 829.86 g/mol. Its IUPAC name is [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate
PubChem CID20702906
Molecular FormulaC43H47N3O14
Molecular Weight829.86 g/mol
Exact Mass829.31
IUPAC Name[2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(-c2nc(-c3ccc(C=O)cc3OC(=O)OC(C)(C)C)nc(-c3ccc(OC(=O)OC(C)(C)C)cc3OC(=O)OC(C)(C)C)n2)c(C=O)c1
InChIInChI=1S/C43H47N3O14/c1-40(2,3)57-36(49)53-26-14-17-28(25(20-26)23-48)33-44-34(29-16-13-24(22-47)19-31(29)55-38(51)59-42(7,8)9)46-35(45-33)30-18-15-27(54-37(50)58-41(4,5)6)21-32(30)56-39(52)60-43(10,11)12/h13-23H,1-12H3
InChIKeyKAEGAKRUGDWLKD-UHFFFAOYSA-N
XLogP9.75
TPSA214.93 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.86
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate
CID 144650499
tert-butyl [6-(2-trimethylsilylethenyl)naphthalen-2-yl] carbonate
CID 68894803
tert-butyl (6-formyl-1-methylnaphthalen-2-yl) carbonate
CID 176847919
[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate
CID 174976260
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl (2-methyl-2,3-dihydro-1H-inden-5-yl) carbonate
CID 147806916
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl [4-[[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-trimethylsilylethenyl)phenyl]methoxy]-[4-(2-trimethylsilylethenyl)phenyl]methyl]phenyl] carbonate
CID 68898414
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183478

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate?
The IUPAC name of [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate (CID 20702906) is [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate.
What is the SMILES notation for [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate?
The canonical SMILES for [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1ccc(-c2nc(-c3ccc(C=O)cc3OC(=O)OC(C)(C)C)nc(-c3ccc(OC(=O)OC(C)(C)C)cc3OC(=O)OC(C)(C)C)n2)c(C=O)c1.
What is the InChIKey of [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate?
The InChIKey is KAEGAKRUGDWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N3O14/c1-40(2,3)57-36(49)53-26-14-17-28(25(20-26)23-48)33-44-34(29-16-13-24(22-47)19-31(29)55-38(51)59-42(7,8)9)46-35(45-33)30-18-15-27(54-37(50)58-41(4,5)6)21-32(30)56-39(52)60-43(10,11)12/h13-23H,1-12H3.
What are the key properties of [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate?
[2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate has a molecular weight of 829.86 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate is sourced from PubChem (CID 20702906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).