N-phenyl-N-(pyren-4-ylmethylideneamino)aniline

C29H20N2 — CID 59963659

IUPACN-phenyl-N-(pyren-4-ylmethylideneamino)aniline
SMILESC(=NN(c1ccccc1)c1ccccc1)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C29H20N2/c1-3-12-25(13-4-1)31(26-14-5-2-6-15-26)30-20-24-19-23-11-7-9-21-17-18-22-10-8-16-27(24)29(22)28(21)23/h1-20H
InChIKeyHVULCGTVXDRUNX-UHFFFAOYSA-N
MW396.49 g/mol
LogP7.76
Rot. Bonds4

About N-phenyl-N-(pyren-4-ylmethylideneamino)aniline

N-phenyl-N-(pyren-4-ylmethylideneamino)aniline (PubChem CID 59963659) has the molecular formula C29H20N2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-phenyl-N-(pyren-4-ylmethylideneamino)aniline.

Molecular Properties

Compound NameN-phenyl-N-(pyren-4-ylmethylideneamino)aniline
PubChem CID59963659
Molecular FormulaC29H20N2
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC NameN-phenyl-N-(pyren-4-ylmethylideneamino)aniline
SMILESC(=NN(c1ccccc1)c1ccccc1)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C29H20N2/c1-3-12-25(13-4-1)31(26-14-5-2-6-15-26)30-20-24-19-23-11-7-9-21-17-18-22-10-8-16-27(24)29(22)28(21)23/h1-20H
InChIKeyHVULCGTVXDRUNX-UHFFFAOYSA-N
XLogP7.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 57.76
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

butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline
CID 91527554
N-(pyren-4-ylmethylidene)hydroxylamine
CID 3722226
N-[[10-[(E)-(diphenylhydrazinylidene)methyl]phenanthren-9-yl]methylideneamino]-N-phenylaniline
CID 172940453
N-(4-bromophenyl)-1-pyren-4-ylmethanimine
CID 86256173
N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-N-phenylnaphthalen-1-amine
CID 20650331
N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline
CID 172945532
oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate
CID 59559085
1-[(Z)-(diphenylhydrazinylidene)methyl]naphthalen-2-ol
CID 136690442
N-[(Z)-(2-fluorophenyl)methylideneamino]-N-phenylaniline
CID 7921961
4-[(E)-(diphenylhydrazinylidene)methyl]-3-methyl-N,N-diphenylaniline
CID 15044303
5-(dimethylamino)-2-[(diphenylhydrazinylidene)methyl]phenol
CID 136612078
4-[(E)-but-1-enyl]pyrene
CID 157335198

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(pyren-4-ylmethylideneamino)aniline?
The IUPAC name of N-phenyl-N-(pyren-4-ylmethylideneamino)aniline (CID 59963659) is N-phenyl-N-(pyren-4-ylmethylideneamino)aniline.
What is the SMILES notation for N-phenyl-N-(pyren-4-ylmethylideneamino)aniline?
The canonical SMILES for N-phenyl-N-(pyren-4-ylmethylideneamino)aniline is C(=NN(c1ccccc1)c1ccccc1)c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of N-phenyl-N-(pyren-4-ylmethylideneamino)aniline?
The InChIKey is HVULCGTVXDRUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2/c1-3-12-25(13-4-1)31(26-14-5-2-6-15-26)30-20-24-19-23-11-7-9-21-17-18-22-10-8-16-27(24)29(22)28(21)23/h1-20H.
What are the key properties of N-phenyl-N-(pyren-4-ylmethylideneamino)aniline?
N-phenyl-N-(pyren-4-ylmethylideneamino)aniline has a molecular weight of 396.49 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(pyren-4-ylmethylideneamino)aniline is sourced from PubChem (CID 59963659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).