(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine

C34H20N2 — CID 57458952

IUPAC(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
SMILESC(=N/N=C/c1ccc2ccc3cccc4ccc1c2c34)\c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H20N2/c1-3-21-7-9-25-11-13-27(29-17-15-23(5-1)31(21)33(25)29)19-35-36-20-28-14-12-26-10-8-22-4-2-6-24-16-18-30(28)34(26)32(22)24/h1-20H/b35-19+,36-20+
InChIKeyIOBLNSQUBOAMTC-CQFWSYKGSA-N
MW456.55 g/mol
LogP8.93
Rot. Bonds3

About (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine

(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine (PubChem CID 57458952) has the molecular formula C34H20N2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine.

Molecular Properties

Compound Name(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
PubChem CID57458952
Molecular FormulaC34H20N2
Molecular Weight456.55 g/mol
Exact Mass456.16
IUPAC Name(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
SMILESC(=N/N=C/c1ccc2ccc3cccc4ccc1c2c34)\c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H20N2/c1-3-21-7-9-25-11-13-27(29-17-15-23(5-1)31(21)33(25)29)19-35-36-20-28-14-12-26-10-8-22-4-2-6-24-16-18-30(28)34(26)32(22)24/h1-20H/b35-19+,36-20+
InChIKeyIOBLNSQUBOAMTC-CQFWSYKGSA-N
XLogP8.93
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol
CID 137021592
1-(diazomethyl)pyrene
CID 161167887
(2Z)-1,2-diphenyl-2-[(E)-pyren-1-ylmethylidenehydrazinylidene]ethanone
CID 139051846
(E)-3-pyren-1-ylprop-2-enal
CID 102183724
1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene
CID 132511526
N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine
CID 20816730
4-(pyren-1-ylmethylideneamino)benzoic acid
CID 102429268
1-[2-(2-chlorophenyl)ethenyl]pyrene
CID 71329845
N-(2-phenyltellanylethyl)-1-pyren-1-ylmethanimine
CID 156598635
butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline
CID 91527554
1,8-di(pyren-1-yl)pyrene
CID 58915622
N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline
CID 172945532

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine?
The IUPAC name of (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine (CID 57458952) is (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine.
What is the SMILES notation for (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine?
The canonical SMILES for (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine is C(=N/N=C/c1ccc2ccc3cccc4ccc1c2c34)\c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine?
The InChIKey is IOBLNSQUBOAMTC-CQFWSYKGSA-N. The full InChI is InChI=1S/C34H20N2/c1-3-21-7-9-25-11-13-27(29-17-15-23(5-1)31(21)33(25)29)19-35-36-20-28-14-12-26-10-8-22-4-2-6-24-16-18-30(28)34(26)32(22)24/h1-20H/b35-19+,36-20+.
What are the key properties of (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine?
(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine has a molecular weight of 456.55 g/mol, XLogP of 8.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine is sourced from PubChem (CID 57458952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).