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

C39H25N — CID 15217297

IUPACN-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine
SMILESCc1ccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C39H25N/c1-24-8-18-31(19-9-24)40(34-22-16-29-12-10-25-4-2-6-27-14-20-32(34)38(29)36(25)27)35-23-17-30-13-11-26-5-3-7-28-15-21-33(35)39(30)37(26)28/h2-23H,1H3
InChIKeyISYUTZCGBJBFLN-UHFFFAOYSA-N
MW507.64 g/mol
LogP11.26
Rot. Bonds3

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

N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine (PubChem CID 15217297) has the molecular formula C39H25N and a molecular weight of 507.64 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine
PubChem CID15217297
Molecular FormulaC39H25N
Molecular Weight507.64 g/mol
Exact Mass507.20
IUPAC NameN-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine
SMILESCc1ccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C39H25N/c1-24-8-18-31(19-9-24)40(34-22-16-29-12-10-25-4-2-6-27-14-20-32(34)38(29)36(25)27)35-23-17-30-13-11-26-5-3-7-28-15-21-33(35)39(30)37(26)28/h2-23H,1H3
InChIKeyISYUTZCGBJBFLN-UHFFFAOYSA-N
XLogP11.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Aminopyrene
CID 15352
N,N'-Di(2-naphthyl)-p-phenylenediamine
CID 7142
6-Aminochrysene
CID 17534
N-1-Pyrenylacetamide
CID 255653
4-Aminopyrene
CID 119443
1-Naphthalenamine, N-[(1,1,3,3-tetramethylbutyl)phenyl]-
CID 40123
1-Naphthalenamine, N-(dodecylphenyl)-
CID 116650
(2,4,4-Trimethylpentyl)-N-phenyl-1-naphthylamine
CID 121494093
(Phenanthren-9-yl)-phenyl-amine
CID 9943327
1,1'-Dinaphthylamine
CID 224480
N-(p-Tolyl)-1-naphthylamine
CID 235835
beta,beta'-Dinaphthylamine
CID 68283

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine?
The IUPAC name of N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine (CID 15217297) is N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine.
What is the SMILES notation for N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine?
The canonical SMILES for N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine is Cc1ccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine?
The InChIKey is ISYUTZCGBJBFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N/c1-24-8-18-31(19-9-24)40(34-22-16-29-12-10-25-4-2-6-27-14-20-32(34)38(29)36(25)27)35-23-17-30-13-11-26-5-3-7-28-15-21-33(35)39(30)37(26)28/h2-23H,1H3.
What are the key properties of N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine?
N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine has a molecular weight of 507.64 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-pyren-1-ylpyren-1-amine is sourced from PubChem (CID 15217297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).