N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine

C45H51N3 — CID 90442403

IUPACN-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine
SMILESCC(C)c1cccc(C(C)(C)C)c1/N=C(\c1ccccc1)c1cccc(/C(=N/c2c(C(C)C)cccc2C(C)(C)C)c2ccccc2)n1
InChIInChI=1S/C45H51N3/c1-30(2)34-24-17-26-36(44(5,6)7)42(34)47-40(32-20-13-11-14-21-32)38-28-19-29-39(46-38)41(33-22-15-12-16-23-33)48-43-35(31(3)4)25-18-27-37(43)45(8,9)10/h11-31H,1-10H3/b47-40+,48-41+
InChIKeyAARODLXVLLGCJZ-ZVUQQYKTSA-N
MW633.92 g/mol
LogP12.26
Rot. Bonds8

About N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine

N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine (PubChem CID 90442403) has the molecular formula C45H51N3 and a molecular weight of 633.92 g/mol. Its IUPAC name is N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine
PubChem CID90442403
Molecular FormulaC45H51N3
Molecular Weight633.92 g/mol
Exact Mass633.41
IUPAC NameN-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine
SMILESCC(C)c1cccc(C(C)(C)C)c1/N=C(\c1ccccc1)c1cccc(/C(=N/c2c(C(C)C)cccc2C(C)(C)C)c2ccccc2)n1
InChIInChI=1S/C45H51N3/c1-30(2)34-24-17-26-36(44(5,6)7)42(34)47-40(32-20-13-11-14-21-32)38-28-19-29-39(46-38)41(33-22-15-12-16-23-33)48-43-35(31(3)4)25-18-27-37(43)45(8,9)10/h11-31H,1-10H3/b47-40+,48-41+
InChIKeyAARODLXVLLGCJZ-ZVUQQYKTSA-N
XLogP12.26
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.92
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine?
The IUPAC name of N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine (CID 90442403) is N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine.
What is the SMILES notation for N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine?
The canonical SMILES for N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine is CC(C)c1cccc(C(C)(C)C)c1/N=C(\c1ccccc1)c1cccc(/C(=N/c2c(C(C)C)cccc2C(C)(C)C)c2ccccc2)n1.
What is the InChIKey of N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine?
The InChIKey is AARODLXVLLGCJZ-ZVUQQYKTSA-N. The full InChI is InChI=1S/C45H51N3/c1-30(2)34-24-17-26-36(44(5,6)7)42(34)47-40(32-20-13-11-14-21-32)38-28-19-29-39(46-38)41(33-22-15-12-16-23-33)48-43-35(31(3)4)25-18-27-37(43)45(8,9)10/h11-31H,1-10H3/b47-40+,48-41+.
What are the key properties of N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine?
N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine has a molecular weight of 633.92 g/mol, XLogP of 12.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-6-propan-2-ylphenyl)-1-[6-[N-(2-tert-butyl-6-propan-2-ylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine is sourced from PubChem (CID 90442403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).