N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide

C44H50N4 — CID 87703997

IUPACN'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide
SMILESCC(C)c1cccc(C(C)C)c1/N=C(/NNc1ccccc1/C(=N/c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H50N4/c1-29(2)35-24-17-25-36(30(3)4)42(35)45-41(33-19-11-9-12-20-33)39-23-15-16-28-40(39)47-48-44(34-21-13-10-14-22-34)46-43-37(31(5)6)26-18-27-38(43)32(7)8/h9-32,47H,1-8H3,(H,46,48)/b45-41+
InChIKeyNQRIWIZCPXEDQR-LYMKOHMFSA-N
MW634.91 g/mol
LogP12.04
Rot. Bonds11

About N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide

N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide (PubChem CID 87703997) has the molecular formula C44H50N4 and a molecular weight of 634.91 g/mol. Its IUPAC name is N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide
PubChem CID87703997
Molecular FormulaC44H50N4
Molecular Weight634.91 g/mol
Exact Mass634.40
IUPAC NameN'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide
SMILESCC(C)c1cccc(C(C)C)c1/N=C(/NNc1ccccc1/C(=N/c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H50N4/c1-29(2)35-24-17-25-36(30(3)4)42(35)45-41(33-19-11-9-12-20-33)39-23-15-16-28-40(39)47-48-44(34-21-13-10-14-22-34)46-43-37(31(5)6)26-18-27-38(43)32(7)8/h9-32,47H,1-8H3,(H,46,48)/b45-41+
InChIKeyNQRIWIZCPXEDQR-LYMKOHMFSA-N
XLogP12.04
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.91
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]benzamide
CID 136845607
N-(2-diphenylphosphanylphenyl)-N'-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide
CID 132582428
1-(3-bromophenyl)-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine
CID 58238566
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine
CID 130350375
N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidoyl chloride
CID 22596623
(benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate
CID 87424175
bis([2,6-di(propan-2-yl)phenyl]-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]azanide);molybdenum
CID 139115698
N'-methyl-N-(2-propan-2-ylphenyl)benzenecarboximidamide
CID 8007615
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
1,1-diphenyl-N-(3-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanimine
CID 165369823
1-(4,5-diphenyl-1H-imidazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine
CID 137214882
N-[2,6-di(propan-2-yl)phenyl]-1-(1,10-phenanthrolin-2-yl)-1-phenylmethanimine
CID 11984252

Frequently Asked Questions

What is the IUPAC name of N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide?
The IUPAC name of N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide (CID 87703997) is N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide.
What is the SMILES notation for N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide?
The canonical SMILES for N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide is CC(C)c1cccc(C(C)C)c1/N=C(/NNc1ccccc1/C(=N/c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide?
The InChIKey is NQRIWIZCPXEDQR-LYMKOHMFSA-N. The full InChI is InChI=1S/C44H50N4/c1-29(2)35-24-17-25-36(30(3)4)42(35)45-41(33-19-11-9-12-20-33)39-23-15-16-28-40(39)47-48-44(34-21-13-10-14-22-34)46-43-37(31(5)6)26-18-27-38(43)32(7)8/h9-32,47H,1-8H3,(H,46,48)/b45-41+.
What are the key properties of N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide?
N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide has a molecular weight of 634.91 g/mol, XLogP of 12.04, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide is sourced from PubChem (CID 87703997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).