[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate

C42H39N3O4 — CID 158677029

IUPAC[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
SMILESCCCCCCCCOC(=O)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C42H39N3O4/c1-2-3-4-5-6-13-28-48-42(47)49-36-26-27-37(38(46)29-36)41-44-39(34-22-18-32(19-23-34)30-14-9-7-10-15-30)43-40(45-41)35-24-20-33(21-25-35)31-16-11-8-12-17-31/h7-12,14-27,29,46H,2-6,13,28H2,1H3
InChIKeyIEQOBQRKCCUZCS-UHFFFAOYSA-N
MW649.79 g/mol
LogP10.79
Rot. Bonds13

About [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate

[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate (PubChem CID 158677029) has the molecular formula C42H39N3O4 and a molecular weight of 649.79 g/mol. Its IUPAC name is [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate.

Molecular Properties

Compound Name[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
PubChem CID158677029
Molecular FormulaC42H39N3O4
Molecular Weight649.79 g/mol
Exact Mass649.29
IUPAC Name[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
SMILESCCCCCCCCOC(=O)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C42H39N3O4/c1-2-3-4-5-6-13-28-48-42(47)49-36-26-27-37(38(46)29-36)41-44-39(34-22-18-32(19-23-34)30-14-9-7-10-15-30)43-40(45-41)35-24-20-33(21-25-35)31-16-11-8-12-17-31/h7-12,14-27,29,46H,2-6,13,28H2,1H3
InChIKeyIEQOBQRKCCUZCS-UHFFFAOYSA-N
XLogP10.79
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate?
The IUPAC name of [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate (CID 158677029) is [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate.
What is the SMILES notation for [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate?
The canonical SMILES for [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate is CCCCCCCCOC(=O)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate?
The InChIKey is IEQOBQRKCCUZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O4/c1-2-3-4-5-6-13-28-48-42(47)49-36-26-27-37(38(46)29-36)41-44-39(34-22-18-32(19-23-34)30-14-9-7-10-15-30)43-40(45-41)35-24-20-33(21-25-35)31-16-11-8-12-17-31/h7-12,14-27,29,46H,2-6,13,28H2,1H3.
What are the key properties of [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate?
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate has a molecular weight of 649.79 g/mol, XLogP of 10.79, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate is sourced from PubChem (CID 158677029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).