1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol

C38H48N4O4 — CID 123601579

IUPAC1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)COc1ccc(-c2nc(-c3c(C)cc(C)cc3C)nc(-c3c(C)cc(C)cc3C)n2)c(N=O)c1
InChIInChI=1S/C38H48N4O4/c1-9-11-12-29(10-2)20-45-21-30(43)22-46-31-13-14-32(33(19-31)42-44)36-39-37(34-25(5)15-23(3)16-26(34)6)41-38(40-36)35-27(7)17-24(4)18-28(35)8/h13-19,29-30,43H,9-12,20-22H2,1-8H3
InChIKeyQPZPTGJTSHGYTA-UHFFFAOYSA-N
MW624.83 g/mol
LogP9.09
Rot. Bonds15

About 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol

1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol (PubChem CID 123601579) has the molecular formula C38H48N4O4 and a molecular weight of 624.83 g/mol. Its IUPAC name is 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol
PubChem CID123601579
Molecular FormulaC38H48N4O4
Molecular Weight624.83 g/mol
Exact Mass624.37
IUPAC Name1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)COc1ccc(-c2nc(-c3c(C)cc(C)cc3C)nc(-c3c(C)cc(C)cc3C)n2)c(N=O)c1
InChIInChI=1S/C38H48N4O4/c1-9-11-12-29(10-2)20-45-21-30(43)22-46-31-13-14-32(33(19-31)42-44)36-39-37(34-25(5)15-23(3)16-26(34)6)41-38(40-36)35-27(7)17-24(4)18-28(35)8/h13-19,29-30,43H,9-12,20-22H2,1-8H3
InChIKeyQPZPTGJTSHGYTA-UHFFFAOYSA-N
XLogP9.09
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol?
The IUPAC name of 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol (CID 123601579) is 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol?
The canonical SMILES for 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol is CCCCC(CC)COCC(O)COc1ccc(-c2nc(-c3c(C)cc(C)cc3C)nc(-c3c(C)cc(C)cc3C)n2)c(N=O)c1.
What is the InChIKey of 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol?
The InChIKey is QPZPTGJTSHGYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O4/c1-9-11-12-29(10-2)20-45-21-30(43)22-46-31-13-14-32(33(19-31)42-44)36-39-37(34-25(5)15-23(3)16-26(34)6)41-38(40-36)35-27(7)17-24(4)18-28(35)8/h13-19,29-30,43H,9-12,20-22H2,1-8H3.
What are the key properties of 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol?
1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol has a molecular weight of 624.83 g/mol, XLogP of 9.09, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-nitrosophenoxy]-3-(2-ethylhexoxy)propan-2-ol is sourced from PubChem (CID 123601579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).