N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine

C29H20N2O2 — CID 150518611

IUPACN-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine
SMILESCc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C29H20N2O2/c1-19-5-11-23(12-6-19)30(24-13-15-25(16-14-24)31(32)33)27-18-10-22-8-7-20-3-2-4-21-9-17-26(27)29(22)28(20)21/h2-18H,1H3
InChIKeyIBIUVHBUCQARBY-UHFFFAOYSA-N
MW428.49 g/mol
LogP8.27
Rot. Bonds4

About N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine

N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine (PubChem CID 150518611) has the molecular formula C29H20N2O2 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine
PubChem CID150518611
Molecular FormulaC29H20N2O2
Molecular Weight428.49 g/mol
Exact Mass428.15
IUPAC NameN-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine
SMILESCc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C29H20N2O2/c1-19-5-11-23(12-6-19)30(24-13-15-25(16-14-24)31(32)33)27-18-10-22-8-7-20-3-2-4-21-9-17-26(27)29(22)28(20)21/h2-18H,1H3
InChIKeyIBIUVHBUCQARBY-UHFFFAOYSA-N
XLogP8.27
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 58.27
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-nitrophenyl)-N-phenylpyren-1-amine
CID 139261293
N-(4-methylphenyl)-N-[4-(2-phenylethenyl)phenyl]pyren-1-amine
CID 54213443
[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate
CID 58803545
10-N,10-N,25-N,25-N-tetrakis(4-methylphenyl)nonacyclo[15.13.1.12,12.13,7.118,22.027,31.011,34.016,33.026,32]tetratriaconta-1,3,5,7(34),8,10,12,14,16(33),17(31),18,20,22(32),23,25,27,29-heptadecaene-10,25-diamine
CID 23443846
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
CID 20710089
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
N-(4-methylphenyl)-N-[4-(2-naphthalen-1-ylethenyl)phenyl]pyren-1-amine
CID 58817047
9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine
CID 58883884
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
2,5-dimethyl-1-N,1-N,4-N,4-N-tetrakis(4-nitrophenyl)benzene-1,4-diamine
CID 89352542
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine?
The IUPAC name of N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine (CID 150518611) is N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine.
What is the SMILES notation for N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine?
The canonical SMILES for N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine is Cc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine?
The InChIKey is IBIUVHBUCQARBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O2/c1-19-5-11-23(12-6-19)30(24-13-15-25(16-14-24)31(32)33)27-18-10-22-8-7-20-3-2-4-21-9-17-26(27)29(22)28(20)21/h2-18H,1H3.
What are the key properties of N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine?
N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine has a molecular weight of 428.49 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine is sourced from PubChem (CID 150518611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).