4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol

C37H34N2OSe2 — CID 136744282

IUPAC4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol
SMILESCc1cc(/C(=N/CC[Se]c2ccccc2)c2ccccc2)c(O)c(/C(=N/CC[Se]c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H34N2OSe2/c1-28-26-33(35(29-14-6-2-7-15-29)38-22-24-41-31-18-10-4-11-19-31)37(40)34(27-28)36(30-16-8-3-9-17-30)39-23-25-42-32-20-12-5-13-21-32/h2-21,26-27,40H,22-25H2,1H3/b38-35+,39-36+
InChIKeyGPFYCTKWCKSXCL-KDOJJKACSA-N
MW680.61 g/mol
LogP6.27
Rot. Bonds12

About 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol

4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol (PubChem CID 136744282) has the molecular formula C37H34N2OSe2 and a molecular weight of 680.61 g/mol. Its IUPAC name is 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol
PubChem CID136744282
Molecular FormulaC37H34N2OSe2
Molecular Weight680.61 g/mol
Exact Mass682.10
IUPAC Name4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol
SMILESCc1cc(/C(=N/CC[Se]c2ccccc2)c2ccccc2)c(O)c(/C(=N/CC[Se]c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H34N2OSe2/c1-28-26-33(35(29-14-6-2-7-15-29)38-22-24-41-31-18-10-4-11-19-31)37(40)34(27-28)36(30-16-8-3-9-17-30)39-23-25-42-32-20-12-5-13-21-32/h2-21,26-27,40H,22-25H2,1H3/b38-35+,39-36+
InChIKeyGPFYCTKWCKSXCL-KDOJJKACSA-N
XLogP6.27
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol
CID 139177864
2-[C-methyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol
CID 135844947
7,15,23-trimethyl-3,11,19-tris(2-phenylselanylethyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
CID 102278404
2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid
CID 102378890
N-(3,5-dimethylphenyl)-1,1-diphenylmethanimine
CID 11033428
1-(4-methylphenyl)-3-phenylselanylpropan-1-one
CID 23246415
(NZ)-N-[(4-methylphenyl)-phenylmethylidene]hydroxylamine
CID 6303063
4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline
CID 154269566
N-(3-methylbutyl)-1,1-diphenylmethanimine
CID 11054109
1,1-diphenyl-N-[1-(2,4,6-trimethylphenyl)ethyl]methanimine
CID 589790
sodium 6-[[(2-hydroxyphenyl)-phenylmethylidene]amino]hexanoate
CID 135770205
2-[N-(6-hydroxyhexyl)-C-phenylcarbonimidoyl]-5-methoxyphenol
CID 168888120

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol?
The IUPAC name of 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol (CID 136744282) is 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol.
What is the SMILES notation for 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol?
The canonical SMILES for 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol is Cc1cc(/C(=N/CC[Se]c2ccccc2)c2ccccc2)c(O)c(/C(=N/CC[Se]c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol?
The InChIKey is GPFYCTKWCKSXCL-KDOJJKACSA-N. The full InChI is InChI=1S/C37H34N2OSe2/c1-28-26-33(35(29-14-6-2-7-15-29)38-22-24-41-31-18-10-4-11-19-31)37(40)34(27-28)36(30-16-8-3-9-17-30)39-23-25-42-32-20-12-5-13-21-32/h2-21,26-27,40H,22-25H2,1H3/b38-35+,39-36+.
What are the key properties of 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol?
4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol has a molecular weight of 680.61 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol is sourced from PubChem (CID 136744282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).