[4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate

C30H26N2O2 — CID 68958334

IUPAC[4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate
SMILESCc1cc(Cc2ccc3cc(Cc4cc(C)c(OC#N)c(C)c4)ccc3c2)cc(C)c1OC#N
InChIInChI=1S/C30H26N2O2/c1-19-9-25(10-20(2)29(19)33-17-31)13-23-5-7-28-16-24(6-8-27(28)15-23)14-26-11-21(3)30(34-18-32)22(4)12-26/h5-12,15-16H,13-14H2,1-4H3
InChIKeyOSRVRAGJHCPTGU-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.97
Rot. Bonds6

About [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate

[4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate (PubChem CID 68958334) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate.

Molecular Properties

Compound Name[4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate
PubChem CID68958334
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Name[4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate
SMILESCc1cc(Cc2ccc3cc(Cc4cc(C)c(OC#N)c(C)c4)ccc3c2)cc(C)c1OC#N
InChIInChI=1S/C30H26N2O2/c1-19-9-25(10-20(2)29(19)33-17-31)13-23-5-7-28-16-24(6-8-27(28)15-23)14-26-11-21(3)30(34-18-32)22(4)12-26/h5-12,15-16H,13-14H2,1-4H3
InChIKeyOSRVRAGJHCPTGU-UHFFFAOYSA-N
XLogP6.97
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate?
The IUPAC name of [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate (CID 68958334) is [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate.
What is the SMILES notation for [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate?
The canonical SMILES for [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate is Cc1cc(Cc2ccc3cc(Cc4cc(C)c(OC#N)c(C)c4)ccc3c2)cc(C)c1OC#N.
What is the InChIKey of [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate?
The InChIKey is OSRVRAGJHCPTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2/c1-19-9-25(10-20(2)29(19)33-17-31)13-23-5-7-28-16-24(6-8-27(28)15-23)14-26-11-21(3)30(34-18-32)22(4)12-26/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate?
[4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate has a molecular weight of 446.55 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate is sourced from PubChem (CID 68958334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).