[2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate

C38H36N2O2 — CID 150652117

IUPAC[2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate
SMILESCc1cc(-c2c3ccccc3c(-c3cc(C)cc(C(C)(C)C)c3OC#N)c3ccccc23)c(OC#N)c(C(C)(C)C)c1
InChIInChI=1S/C38H36N2O2/c1-23-17-29(35(41-21-39)31(19-23)37(3,4)5)33-25-13-9-11-15-27(25)34(28-16-12-10-14-26(28)33)30-18-24(2)20-32(38(6,7)8)36(30)42-22-40/h9-20H,1-8H3
InChIKeyJCCBNZDRFYSMOA-UHFFFAOYSA-N
MW552.72 g/mol
LogP10.26
Rot. Bonds4

About [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate

[2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate (PubChem CID 150652117) has the molecular formula C38H36N2O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate.

Molecular Properties

Compound Name[2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate
PubChem CID150652117
Molecular FormulaC38H36N2O2
Molecular Weight552.72 g/mol
Exact Mass552.28
IUPAC Name[2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate
SMILESCc1cc(-c2c3ccccc3c(-c3cc(C)cc(C(C)(C)C)c3OC#N)c3ccccc23)c(OC#N)c(C(C)(C)C)c1
InChIInChI=1S/C38H36N2O2/c1-23-17-29(35(41-21-39)31(19-23)37(3,4)5)33-25-13-9-11-15-27(25)34(28-16-12-10-14-26(28)33)30-18-24(2)20-32(38(6,7)8)36(30)42-22-40/h9-20H,1-8H3
InChIKeyJCCBNZDRFYSMOA-UHFFFAOYSA-N
XLogP10.26
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate?
The IUPAC name of [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate (CID 150652117) is [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate.
What is the SMILES notation for [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate?
The canonical SMILES for [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate is Cc1cc(-c2c3ccccc3c(-c3cc(C)cc(C(C)(C)C)c3OC#N)c3ccccc23)c(OC#N)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate?
The InChIKey is JCCBNZDRFYSMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O2/c1-23-17-29(35(41-21-39)31(19-23)37(3,4)5)33-25-13-9-11-15-27(25)34(28-16-12-10-14-26(28)33)30-18-24(2)20-32(38(6,7)8)36(30)42-22-40/h9-20H,1-8H3.
What are the key properties of [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate?
[2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate has a molecular weight of 552.72 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[10-(3-tert-butyl-2-cyanato-5-methylphenyl)anthracen-9-yl]-4-methylphenyl] cyanate is sourced from PubChem (CID 150652117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).