[4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate

C51H42N6O6 — CID 15538949

IUPAC[4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate
SMILESCC(C)(c1ccc(OC#N)cc1)c1ccc(Oc2nc(Oc3ccc(C(C)(C)c4ccc(OC#N)cc4)cc3)nc(Oc3ccc(C(C)(C)c4ccc(OC#N)cc4)cc3)n2)cc1
InChIInChI=1S/C51H42N6O6/c1-49(2,34-7-19-40(20-8-34)58-31-52)37-13-25-43(26-14-37)61-46-55-47(62-44-27-15-38(16-28-44)50(3,4)35-9-21-41(22-10-35)59-32-53)57-48(56-46)63-45-29-17-39(18-30-45)51(5,6)36-11-23-42(24-12-36)60-33-54/h7-30H,1-6H3
InChIKeyFMQXABRXDDCHKI-UHFFFAOYSA-N
MW834.93 g/mol
LogP11.81
Rot. Bonds15

About [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate

[4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate (PubChem CID 15538949) has the molecular formula C51H42N6O6 and a molecular weight of 834.93 g/mol. Its IUPAC name is [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate
PubChem CID15538949
Molecular FormulaC51H42N6O6
Molecular Weight834.93 g/mol
Exact Mass834.32
IUPAC Name[4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate
SMILESCC(C)(c1ccc(OC#N)cc1)c1ccc(Oc2nc(Oc3ccc(C(C)(C)c4ccc(OC#N)cc4)cc3)nc(Oc3ccc(C(C)(C)c4ccc(OC#N)cc4)cc3)n2)cc1
InChIInChI=1S/C51H42N6O6/c1-49(2,34-7-19-40(20-8-34)58-31-52)37-13-25-43(26-14-37)61-46-55-47(62-44-27-15-38(16-28-44)50(3,4)35-9-21-41(22-10-35)59-32-53)57-48(56-46)63-45-29-17-39(18-30-45)51(5,6)36-11-23-42(24-12-36)60-33-54/h7-30H,1-6H3
InChIKeyFMQXABRXDDCHKI-UHFFFAOYSA-N
XLogP11.81
TPSA165.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate?
The IUPAC name of [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate (CID 15538949) is [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate.
What is the SMILES notation for [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate?
The canonical SMILES for [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate is CC(C)(c1ccc(OC#N)cc1)c1ccc(Oc2nc(Oc3ccc(C(C)(C)c4ccc(OC#N)cc4)cc3)nc(Oc3ccc(C(C)(C)c4ccc(OC#N)cc4)cc3)n2)cc1.
What is the InChIKey of [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate?
The InChIKey is FMQXABRXDDCHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N6O6/c1-49(2,34-7-19-40(20-8-34)58-31-52)37-13-25-43(26-14-37)61-46-55-47(62-44-27-15-38(16-28-44)50(3,4)35-9-21-41(22-10-35)59-32-53)57-48(56-46)63-45-29-17-39(18-30-45)51(5,6)36-11-23-42(24-12-36)60-33-54/h7-30H,1-6H3.
What are the key properties of [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate?
[4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate has a molecular weight of 834.93 g/mol, XLogP of 11.81, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[4,6-bis[4-[2-(4-cyanatophenyl)propan-2-yl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]propan-2-yl]phenyl] cyanate is sourced from PubChem (CID 15538949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).