[4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate

C83H85N5O5 — CID 160514211

IUPAC[4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate
SMILESCc1cc(C)c(Cc2cc(C)c(OC#N)c(C)c2)cc1Cc1cc(C)c(N=C=O)c(C)c1.Cc1cc(C)c(Cc2cc(Cc3cc(C)c(OC#N)c(C)c3)c(C)cc2C)cc1Cc1cc(C)c(N=C=O)c(C)c1.Cc1ccc(Cc2cc(C)c(OC#N)c(C)c2)c(C)c1
InChIInChI=1S/C37H38N2O2.C28H28N2O2.C18H19NO/c1-22-9-24(3)34(17-32(22)15-30-11-26(5)36(39-21-40)27(6)12-30)19-35-18-33(23(2)10-25(35)4)16-31-13-28(7)37(41-20-38)29(8)14-31;1-17-7-18(2)26(13-24-10-21(5)28(32-15-29)22(6)11-24)14-25(17)12-23-8-19(3)27(30-16-31)20(4)9-23;1-12-5-6-17(13(2)7-12)10-16-8-14(3)18(20-11-19)15(4)9-16/h9-14,17-18H,15-16,19H2,1-8H3;7-11,14H,12-13H2,1-6H3;5-9H,10H2,1-4H3
InChIKeyQTKXNBYQYGNZBN-UHFFFAOYSA-N
MW1232.62 g/mol
LogP19.67
Rot. Bonds17

About [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate

[4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate (PubChem CID 160514211) has the molecular formula C83H85N5O5 and a molecular weight of 1232.62 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate.

Molecular Properties

Compound Name[4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate
PubChem CID160514211
Molecular FormulaC83H85N5O5
Molecular Weight1232.62 g/mol
Exact Mass1231.66
IUPAC Name[4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate
SMILESCc1cc(C)c(Cc2cc(C)c(OC#N)c(C)c2)cc1Cc1cc(C)c(N=C=O)c(C)c1.Cc1cc(C)c(Cc2cc(Cc3cc(C)c(OC#N)c(C)c3)c(C)cc2C)cc1Cc1cc(C)c(N=C=O)c(C)c1.Cc1ccc(Cc2cc(C)c(OC#N)c(C)c2)c(C)c1
InChIInChI=1S/C37H38N2O2.C28H28N2O2.C18H19NO/c1-22-9-24(3)34(17-32(22)15-30-11-26(5)36(39-21-40)27(6)12-30)19-35-18-33(23(2)10-25(35)4)16-31-13-28(7)37(41-20-38)29(8)14-31;1-17-7-18(2)26(13-24-10-21(5)28(32-15-29)22(6)11-24)14-25(17)12-23-8-19(3)27(30-16-31)20(4)9-23;1-12-5-6-17(13(2)7-12)10-16-8-14(3)18(20-11-19)15(4)9-16/h9-14,17-18H,15-16,19H2,1-8H3;7-11,14H,12-13H2,1-6H3;5-9H,10H2,1-4H3
InChIKeyQTKXNBYQYGNZBN-UHFFFAOYSA-N
XLogP19.67
TPSA157.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.62
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate?
The IUPAC name of [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate (CID 160514211) is [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate.
What is the SMILES notation for [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate?
The canonical SMILES for [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate is Cc1cc(C)c(Cc2cc(C)c(OC#N)c(C)c2)cc1Cc1cc(C)c(N=C=O)c(C)c1.Cc1cc(C)c(Cc2cc(Cc3cc(C)c(OC#N)c(C)c3)c(C)cc2C)cc1Cc1cc(C)c(N=C=O)c(C)c1.Cc1ccc(Cc2cc(C)c(OC#N)c(C)c2)c(C)c1.
What is the InChIKey of [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate?
The InChIKey is QTKXNBYQYGNZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O2.C28H28N2O2.C18H19NO/c1-22-9-24(3)34(17-32(22)15-30-11-26(5)36(39-21-40)27(6)12-30)19-35-18-33(23(2)10-25(35)4)16-31-13-28(7)37(41-20-38)29(8)14-31;1-17-7-18(2)26(13-24-10-21(5)28(32-15-29)22(6)11-24)14-25(17)12-23-8-19(3)27(30-16-31)20(4)9-23;1-12-5-6-17(13(2)7-12)10-16-8-14(3)18(20-11-19)15(4)9-16/h9-14,17-18H,15-16,19H2,1-8H3;7-11,14H,12-13H2,1-6H3;5-9H,10H2,1-4H3.
What are the key properties of [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate?
[4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate has a molecular weight of 1232.62 g/mol, XLogP of 19.67, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate is sourced from PubChem (CID 160514211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).