12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine

C36H25FN2 — CID 90128123

IUPAC12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine
SMILESFc1cc(-c2ccccc2)ccc1Nc1cc2c3ccccc3c(Nc3ccccc3)cc2c2ccccc12
InChIInChI=1S/C36H25FN2/c37-33-21-25(24-11-3-1-4-12-24)19-20-34(33)39-36-23-32-27-15-7-9-17-29(27)35(38-26-13-5-2-6-14-26)22-31(32)28-16-8-10-18-30(28)36/h1-23,38-39H
InChIKeyZKMFKZQRNUFVTF-UHFFFAOYSA-N
MW504.61 g/mol
LogP10.44
Rot. Bonds5

About 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine

12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine (PubChem CID 90128123) has the molecular formula C36H25FN2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine.

Molecular Properties

Compound Name12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine
PubChem CID90128123
Molecular FormulaC36H25FN2
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Name12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine
SMILESFc1cc(-c2ccccc2)ccc1Nc1cc2c3ccccc3c(Nc3ccccc3)cc2c2ccccc12
InChIInChI=1S/C36H25FN2/c37-33-21-25(24-11-3-1-4-12-24)19-20-34(33)39-36-23-32-27-15-7-9-17-29(27)35(38-26-13-5-2-6-14-26)22-31(32)28-16-8-10-18-30(28)36/h1-23,38-39H
InChIKeyZKMFKZQRNUFVTF-UHFFFAOYSA-N
XLogP10.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 510.44
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 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine?
The IUPAC name of 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine (CID 90128123) is 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine.
What is the SMILES notation for 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine?
The canonical SMILES for 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine is Fc1cc(-c2ccccc2)ccc1Nc1cc2c3ccccc3c(Nc3ccccc3)cc2c2ccccc12.
What is the InChIKey of 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine?
The InChIKey is ZKMFKZQRNUFVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN2/c37-33-21-25(24-11-3-1-4-12-24)19-20-34(33)39-36-23-32-27-15-7-9-17-29(27)35(38-26-13-5-2-6-14-26)22-31(32)28-16-8-10-18-30(28)36/h1-23,38-39H.
What are the key properties of 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine?
12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine has a molecular weight of 504.61 g/mol, XLogP of 10.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-(2-fluoro-4-phenylphenyl)-6-N-phenylchrysene-6,12-diamine is sourced from PubChem (CID 90128123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).