bis(N-phenylaniline);pyrene

C40H32N2 — CID 174938997

IUPACbis(N-phenylaniline);pyrene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C16H10.2C12H11N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H;2*1-10,13H
InChIKeyNTSPPLHIBLNPHT-UHFFFAOYSA-N
MW540.71 g/mol
LogP11.44
Rot. Bonds4

About bis(N-phenylaniline);pyrene

bis(N-phenylaniline);pyrene (PubChem CID 174938997) has the molecular formula C40H32N2 and a molecular weight of 540.71 g/mol. Its IUPAC name is bis(N-phenylaniline);pyrene.

Molecular Properties

Compound Namebis(N-phenylaniline);pyrene
PubChem CID174938997
Molecular FormulaC40H32N2
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Namebis(N-phenylaniline);pyrene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C16H10.2C12H11N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H;2*1-10,13H
InChIKeyNTSPPLHIBLNPHT-UHFFFAOYSA-N
XLogP11.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-phenylaniline);pyrene?
The IUPAC name of bis(N-phenylaniline);pyrene (CID 174938997) is bis(N-phenylaniline);pyrene.
What is the SMILES notation for bis(N-phenylaniline);pyrene?
The canonical SMILES for bis(N-phenylaniline);pyrene is c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of bis(N-phenylaniline);pyrene?
The InChIKey is NTSPPLHIBLNPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.2C12H11N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H;2*1-10,13H.
What are the key properties of bis(N-phenylaniline);pyrene?
bis(N-phenylaniline);pyrene has a molecular weight of 540.71 g/mol, XLogP of 11.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-phenylaniline);pyrene is sourced from PubChem (CID 174938997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).