[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate

C30H48N4O3S2 — CID 130218254

IUPAC[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate
SMILESCCCCCCCCSc1nc(Nc2ccc(OC(=O)OC(C)(C)C)cc2)nc(SCCCCCCCC)n1
InChIInChI=1S/C30H48N4O3S2/c1-6-8-10-12-14-16-22-38-27-32-26(33-28(34-27)39-23-17-15-13-11-9-7-2)31-24-18-20-25(21-19-24)36-29(35)37-30(3,4)5/h18-21H,6-17,22-23H2,1-5H3,(H,31,32,33,34)
InChIKeyUSZROYHUIZQOHR-UHFFFAOYSA-N
MW576.87 g/mol
LogP9.83
Rot. Bonds19

About [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate

[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate (PubChem CID 130218254) has the molecular formula C30H48N4O3S2 and a molecular weight of 576.87 g/mol. Its IUPAC name is [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate
PubChem CID130218254
Molecular FormulaC30H48N4O3S2
Molecular Weight576.87 g/mol
Exact Mass576.32
IUPAC Name[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate
SMILESCCCCCCCCSc1nc(Nc2ccc(OC(=O)OC(C)(C)C)cc2)nc(SCCCCCCCC)n1
InChIInChI=1S/C30H48N4O3S2/c1-6-8-10-12-14-16-22-38-27-32-26(33-28(34-27)39-23-17-15-13-11-9-7-2)31-24-18-20-25(21-19-24)36-29(35)37-30(3,4)5/h18-21H,6-17,22-23H2,1-5H3,(H,31,32,33,34)
InChIKeyUSZROYHUIZQOHR-UHFFFAOYSA-N
XLogP9.83
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol
CID 20531337
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
tert-butyl (4-butylphenyl) carbonate
CID 22625486
[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen
CID 143789850
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol
CID 57263592
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate
CID 157483893
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244

Frequently Asked Questions

What is the IUPAC name of [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate?
The IUPAC name of [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate (CID 130218254) is [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate.
What is the SMILES notation for [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate?
The canonical SMILES for [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate is CCCCCCCCSc1nc(Nc2ccc(OC(=O)OC(C)(C)C)cc2)nc(SCCCCCCCC)n1.
What is the InChIKey of [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate?
The InChIKey is USZROYHUIZQOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O3S2/c1-6-8-10-12-14-16-22-38-27-32-26(33-28(34-27)39-23-17-15-13-11-9-7-2)31-24-18-20-25(21-19-24)36-29(35)37-30(3,4)5/h18-21H,6-17,22-23H2,1-5H3,(H,31,32,33,34).
What are the key properties of [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate?
[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate has a molecular weight of 576.87 g/mol, XLogP of 9.83, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate is sourced from PubChem (CID 130218254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).