[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate

C32H36N6O4 — CID 20702912

IUPAC[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(-n2nc3ccc(C(C)(C)C)cc3n2)c(C=O)cc1-n1nc2ccc(C(C)(C)C)cc2n1
InChIInChI=1S/C32H36N6O4/c1-30(2,3)20-10-12-22-24(15-20)35-37(33-22)26-17-28(41-29(40)42-32(7,8)9)27(14-19(26)18-39)38-34-23-13-11-21(31(4,5)6)16-25(23)36-38/h10-18H,1-9H3
InChIKeyMHCJPFIXCMGSMD-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.88
Rot. Bonds4

About [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate

[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate (PubChem CID 20702912) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate
PubChem CID20702912
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Name[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(-n2nc3ccc(C(C)(C)C)cc3n2)c(C=O)cc1-n1nc2ccc(C(C)(C)C)cc2n1
InChIInChI=1S/C32H36N6O4/c1-30(2,3)20-10-12-22-24(15-20)35-37(33-22)26-17-28(41-29(40)42-32(7,8)9)27(14-19(26)18-39)38-34-23-13-11-21(31(4,5)6)16-25(23)36-38/h10-18H,1-9H3
InChIKeyMHCJPFIXCMGSMD-UHFFFAOYSA-N
XLogP6.88
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 20702877
tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 15475804
[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate
CID 67843311
2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate
CID 20710201
[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate;tert-butyl (3-oxo-2-quinoxalin-2-ylinden-1-yl) carbonate;tert-butyl (2-quinolin-2-yl-1-benzothiophen-3-yl) carbonate;tert-butyl (2-quinoxalin-2-yl-1-benzofuran-3-yl) carbonate;tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate;methane;2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate;trimethyl-[(2-quinolin-2-yl-1-benzothiophen-3-yl)oxy]silane
CID 158688439
5-tert-butyl-2-methylbenzotriazole
CID 138667853
3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal
CID 141007728
2-(5-tert-butyl-2-hydroxyphenyl)-N,N-di(propan-2-yl)benzotriazole-5-carboxamide
CID 59243739
4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol
CID 3014188
[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
CID 118443326
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
[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

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate?
The IUPAC name of [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate (CID 20702912) is [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate.
What is the SMILES notation for [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate?
The canonical SMILES for [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1cc(-n2nc3ccc(C(C)(C)C)cc3n2)c(C=O)cc1-n1nc2ccc(C(C)(C)C)cc2n1.
What is the InChIKey of [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate?
The InChIKey is MHCJPFIXCMGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-30(2,3)20-10-12-22-24(15-20)35-37(33-22)26-17-28(41-29(40)42-32(7,8)9)27(14-19(26)18-39)38-34-23-13-11-21(31(4,5)6)16-25(23)36-38/h10-18H,1-9H3.
What are the key properties of [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate?
[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate has a molecular weight of 568.68 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate is sourced from PubChem (CID 20702912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).