N-(4-nitrophenyl)-N-phenylpyren-1-amine

C28H18N2O2 — CID 139261293

IUPACN-(4-nitrophenyl)-N-phenylpyren-1-amine
SMILESO=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C28H18N2O2/c31-30(32)24-15-13-23(14-16-24)29(22-7-2-1-3-8-22)26-18-12-21-10-9-19-5-4-6-20-11-17-25(26)28(21)27(19)20/h1-18H
InChIKeyNPNYNGZVCRDDMA-UHFFFAOYSA-N
MW414.46 g/mol
LogP7.96
Rot. Bonds4

About N-(4-nitrophenyl)-N-phenylpyren-1-amine

N-(4-nitrophenyl)-N-phenylpyren-1-amine (PubChem CID 139261293) has the molecular formula C28H18N2O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N-phenylpyren-1-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N-phenylpyren-1-amine
PubChem CID139261293
Molecular FormulaC28H18N2O2
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC NameN-(4-nitrophenyl)-N-phenylpyren-1-amine
SMILESO=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C28H18N2O2/c31-30(32)24-15-13-23(14-16-24)29(22-7-2-1-3-8-22)26-18-12-21-10-9-19-5-4-6-20-11-17-25(26)28(21)27(19)20/h1-18H
InChIKeyNPNYNGZVCRDDMA-UHFFFAOYSA-N
XLogP7.96
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine
CID 150518611
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
N-phenyl-N-pyren-1-yl-5-[5-(N-pyren-1-ylanilino)furan-2-yl]furan-2-amine
CID 139844336
N-naphthalen-1-yl-4-(4-nitrophenyl)-N-phenylnaphthalen-1-amine
CID 59181302
4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine
CID 176657563
1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[3-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3-phenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine
CID 163898864
2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840479
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840466
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N-phenylpyren-1-amine?
The IUPAC name of N-(4-nitrophenyl)-N-phenylpyren-1-amine (CID 139261293) is N-(4-nitrophenyl)-N-phenylpyren-1-amine.
What is the SMILES notation for N-(4-nitrophenyl)-N-phenylpyren-1-amine?
The canonical SMILES for N-(4-nitrophenyl)-N-phenylpyren-1-amine is O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N-(4-nitrophenyl)-N-phenylpyren-1-amine?
The InChIKey is NPNYNGZVCRDDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O2/c31-30(32)24-15-13-23(14-16-24)29(22-7-2-1-3-8-22)26-18-12-21-10-9-19-5-4-6-20-11-17-25(26)28(21)27(19)20/h1-18H.
What are the key properties of N-(4-nitrophenyl)-N-phenylpyren-1-amine?
N-(4-nitrophenyl)-N-phenylpyren-1-amine has a molecular weight of 414.46 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N-phenylpyren-1-amine is sourced from PubChem (CID 139261293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).