[3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine

C52H56N2 — CID 177401262

IUPAC[3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine
SMILES[H]/N=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cccc(/C(=N/[H])c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C52H56N2/c1-49(2,3)38-25-36(26-39(29-38)50(4,5)6)47(53)42-17-14-18-43(48(54)37-27-40(51(7,8)9)30-41(28-37)52(10,11)12)46(42)35-23-33-21-19-31-15-13-16-32-20-22-34(24-35)45(33)44(31)32/h13-30,53-54H,1-12H3/b53-47+,54-48+
InChIKeyJVDVAFUXCULQJJ-WALHYFOXSA-N
MW709.03 g/mol
LogP14.27
Rot. Bonds5

About [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine

[3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine (PubChem CID 177401262) has the molecular formula C52H56N2 and a molecular weight of 709.03 g/mol. Its IUPAC name is [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine.

Molecular Properties

Compound Name[3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine
PubChem CID177401262
Molecular FormulaC52H56N2
Molecular Weight709.03 g/mol
Exact Mass708.44
IUPAC Name[3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine
SMILES[H]/N=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cccc(/C(=N/[H])c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C52H56N2/c1-49(2,3)38-25-36(26-39(29-38)50(4,5)6)47(53)42-17-14-18-43(48(54)37-27-40(51(7,8)9)30-41(28-37)52(10,11)12)46(42)35-23-33-21-19-31-15-13-16-32-20-22-34(24-35)45(33)44(31)32/h13-30,53-54H,1-12H3/b53-47+,54-48+
InChIKeyJVDVAFUXCULQJJ-WALHYFOXSA-N
XLogP14.27
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.03
LogP ≤ 514.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine?
The IUPAC name of [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine (CID 177401262) is [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine.
What is the SMILES notation for [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine?
The canonical SMILES for [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine is [H]/N=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cccc(/C(=N/[H])c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine?
The InChIKey is JVDVAFUXCULQJJ-WALHYFOXSA-N. The full InChI is InChI=1S/C52H56N2/c1-49(2,3)38-25-36(26-39(29-38)50(4,5)6)47(53)42-17-14-18-43(48(54)37-27-40(51(7,8)9)30-41(28-37)52(10,11)12)46(42)35-23-33-21-19-31-15-13-16-32-20-22-34(24-35)45(33)44(31)32/h13-30,53-54H,1-12H3/b53-47+,54-48+.
What are the key properties of [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine?
[3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine has a molecular weight of 709.03 g/mol, XLogP of 14.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-ditert-butylbenzenecarboximidoyl)-2-pyren-2-ylphenyl]-(3,5-ditert-butylphenyl)methanimine is sourced from PubChem (CID 177401262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).