4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine

C32H24F2N2 — CID 176751480

IUPAC4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine
SMILESCC(C)(C)c1cc(-c2nccc3c2cnc2cc(-c4c(F)cccc4F)ccc23)cc2ccccc12
InChIInChI=1S/C32H24F2N2/c1-32(2,3)26-16-21(15-19-7-4-5-8-22(19)26)31-25-18-36-29-17-20(30-27(33)9-6-10-28(30)34)11-12-24(29)23(25)13-14-35-31/h4-18H,1-3H3
InChIKeyXWMBFFBELUHGBV-UHFFFAOYSA-N
MW474.55 g/mol
LogP8.85
Rot. Bonds2

About 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine

4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine (PubChem CID 176751480) has the molecular formula C32H24F2N2 and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine
PubChem CID176751480
Molecular FormulaC32H24F2N2
Molecular Weight474.55 g/mol
Exact Mass474.19
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine
SMILESCC(C)(C)c1cc(-c2nccc3c2cnc2cc(-c4c(F)cccc4F)ccc23)cc2ccccc12
InChIInChI=1S/C32H24F2N2/c1-32(2,3)26-16-21(15-19-7-4-5-8-22(19)26)31-25-18-36-29-17-20(30-27(33)9-6-10-28(30)34)11-12-24(29)23(25)13-14-35-31/h4-18H,1-3H3
InChIKeyXWMBFFBELUHGBV-UHFFFAOYSA-N
XLogP8.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 58.85
H-Bond Donors ≤ 50
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 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine (CID 176751480) is 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine is CC(C)(C)c1cc(-c2nccc3c2cnc2cc(-c4c(F)cccc4F)ccc23)cc2ccccc12.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine?
The InChIKey is XWMBFFBELUHGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N2/c1-32(2,3)26-16-21(15-19-7-4-5-8-22(19)26)31-25-18-36-29-17-20(30-27(33)9-6-10-28(30)34)11-12-24(29)23(25)13-14-35-31/h4-18H,1-3H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine?
4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine has a molecular weight of 474.55 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine is sourced from PubChem (CID 176751480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).